N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-(cyclohexylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 700794
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCCC2)C)c1nnn(c1)CC1CCCCC1
• InChI: InChI=1S/C20H30N6O/c1-25(13-18-16-10-6-3-7-11-17(16)21-22-18)20(27)19-14-26(24-23-19)12-15-8-4-2-5-9-15/h14-15H,2-13H2,1H3,(H,21,22)
• InChIKey: PRILILBNLRYPOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-(cyclohexylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-(cyclohexylmethyl)-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5892894
• LogD (pH = 7.4): 3.5894
• Log P: 3.5894015
• 摩尔折射率: 117.4557 cm^3
• 极化性: 39.606003 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -5.3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5