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

• ChemBase编号: 567173
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)c1nnn(c1)CC1CCCCC1
• InChI: InChI=1S/C19H28N6O/c1-24(12-17-15-9-5-6-10-16(15)20-21-17)19(26)18-13-25(23-22-18)11-14-7-3-2-4-8-14/h13-14H,2-12H2,1H3,(H,20,21)
• InChIKey: WVSTYBRUCUKWPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-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): 3.1447208
• LogD (pH = 7.4): 3.1448314
• Log P: 3.1448328
• 摩尔折射率: 112.8547 cm^3
• 极化性: 37.76946 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: 2.44
• LOG S: -5.0
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5