5-(1H-1,3-benzodiazol-1-ylmethyl)-N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 565747
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(C(=O)N(C2CC2)Cc2cn(nc2)C)n[nH]c(c1)Cn1cnc2c1cccc2
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)C1CC1
• InChI: InChI=1S/C20H21N7O/c1-25-10-14(9-22-25)11-27(16-6-7-16)20(28)18-8-15(23-24-18)12-26-13-21-17-4-2-3-5-19(17)26/h2-5,8-10,13,16H,6-7,11-12H2,1H3,(H,23,24)
• InChIKey: BCONEHMOSXWAFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-cyclopropyl-N-[(1-methylpyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.459651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.448378
• LogD (pH = 7.4): 1.7241946
• Log P: 1.7335788
• 摩尔折射率: 117.2697 cm^3
• 极化性: 40.444824 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: -0.55
• LOG S: -2.78
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 6