2-cyclobutyl-1-methyl-7-(oxolane-2-amido)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 340601
• Molecular Formular: C28H30N6O3
• Molecular Mass: 498.5762
• Monoisotopic Mass: 498.23793885
• SMILES: n1(c(nc2c1c(NC(=O)C1OCCC1)cc(C(=O)NCc1cc(n3nccc3)ccc1)c2)C1CCC1)C
• Canonical SMILES: O=C(c1cc(NC(=O)C2CCCO2)c2c(c1)nc(n2C)C1CCC1)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C28H30N6O3/c1-33-25-22(31-26(33)19-7-3-8-19)15-20(16-23(25)32-28(36)24-10-4-13-37-24)27(35)29-17-18-6-2-9-21(14-18)34-12-5-11-30-34/h2,5-6,9,11-12,14-16,19,24H,3-4,7-8,10,13,17H2,1H3,(H,29,35)(H,32,36)
• InChIKey: KRGTXHZQGREGAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclobutyl-1-methyl-7-(oxolane-2-amido)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 2-cyclobutyl-1-methyl-7-(oxolane-2-amido)-N-{[3-(pyrazol-1-yl)phenyl]methyl}-1,3-benzodiazole-5-carboxamide
• Synonyms: 2-cyclobutyl-1-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-7-[(tetrahydro-2-furanylcarbonyl)amino]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.459542
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2406743
• LogD (pH = 7.4): 3.3941307
• Log P: 3.3965602
• Molar Refractivity: 141.8582 cm^3
• Polarizability: 54.675945 Å^3
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.04
• LOG S: -7.74
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 7