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

• ChemBase编号: 695988
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C(C)C)n[nH]c(c1)Cn1cnc2c1cccc2
• Canonical SMILES: CC(N(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)Cc1nccn1C)C
• InChI: InChI=1S/C20H23N7O/c1-14(2)27(12-19-21-8-9-25(19)3)20(28)17-10-15(23-24-17)11-26-13-22-16-6-4-5-7-18(16)26/h4-10,13-14H,11-12H2,1-3H3,(H,23,24)
• InChIKey: AIWMOHZOEUKLKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.449455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9583596
• LogD (pH = 7.4): 1.7647884
• Log P: 1.7919097
• 摩尔折射率: 107.501 cm^3
• 极化性: 41.179817 Å^3
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.29
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 6