N-methyl-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[2-(oxan-2-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 843374
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N(CCC1OCCCC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)CCC1CCCCO1
• InChI: InChI=1S/C21H27N5O2/c1-15-22-18-8-3-4-9-20(18)26(15)14-16-13-19(24-23-16)21(27)25(2)11-10-17-7-5-6-12-28-17/h3-4,8-9,13,17H,5-7,10-12,14H2,1-2H3,(H,23,24)
• InChIKey: VRWJUZPHOUYIFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-N-[2-(oxan-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-methyl-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-N-[2-(oxan-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• Synonyms: N-methyl-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.516456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5087023
• LogD (pH = 7.4): 2.1371083
• Log P: 2.1618633
• Molar Refractivity: 108.7043 cm^3
• Polarizability: 42.103786 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.29
• LOG S: -4.99
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 6