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

• ChemBase编号: 471120
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-[(1-methyl-5-oxopyrrolidin-2-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.621543
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13907881
• LogD (pH = 7.4): 0.39424455
• Log P: 0.42431387
• 摩尔折射率: 96.5016 cm^3
• 极化性: 37.18544 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.27
• LOG S: -2.0
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5