1-(2-cyclohexylethyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 320589
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)c1nnn(c1)CCC1CCCCC1
• InChI: InChI=1S/C20H30N6O/c1-25(13-18-16-9-5-6-10-17(16)21-22-18)20(27)19-14-26(24-23-19)12-11-15-7-3-2-4-8-15/h14-15H,2-13H2,1H3,(H,21,22)
• InChIKey: SAXOMKRPJIYURE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-cyclohexylethyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-cyclohexylethyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5113358
• LogD (pH = 7.4): 3.5114465
• Log P: 3.511448
• 摩尔折射率: 117.5327 cm^3
• 极化性: 39.606014 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -5.64
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6