5-(1H-1,3-benzodiazol-1-ylmethyl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 412367
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)N(Cc1n[nH]c2c1CCC2)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C20H21N7O/c1-26(11-18-14-5-4-7-15(14)23-25-18)20(28)17-9-13(22-24-17)10-27-12-21-16-6-2-3-8-19(16)27/h2-3,6,8-9,12H,4-5,7,10-11H2,1H3,(H,22,24)(H,23,25)
• InChIKey: LORZQLFPUXFZHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-1H-pyrazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.4897
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7123603
• LogD (pH = 7.4): 1.9884496
• Log P: 1.9975892
• 摩尔折射率: 107.233 cm^3
• 极化性: 40.369 Å^3
• 极化表面积: 95.49 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: 0.35
• LOG S: -3.55
• 极化表面积: 95.49 Å^2
• 可自由旋转的化学键: 5