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

• ChemBase ID: 471120
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCC1N(C(=O)CC1)C
• Canonical SMILES: O=C1CCC(N1C)CNC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C18H20N6O2/c1-23-13(6-7-17(23)25)9-19-18(26)15-8-12(21-22-15)10-24-11-20-14-4-2-3-5-16(14)24/h2-5,8,11,13H,6-7,9-10H2,1H3,(H,19,26)(H,21,22)
• InChIKey: CCJMTQPLBBLZLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.621543
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13907881
• LogD (pH = 7.4): 0.39424455
• Log P: 0.42431387
• Molar Refractivity: 96.5016 cm^3
• Polarizability: 37.18544 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.27
• LOG S: -2.0
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 5