1-(2-cyclohexylethyl)-N-methyl-N-[1-(pyridin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 378453
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N(C(c1ncccc1)C)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCC1CCCCC1)C(c1ccccn1)C
• InChI: InChI=1S/C19H27N5O/c1-15(17-10-6-7-12-20-17)23(2)19(25)18-14-24(22-21-18)13-11-16-8-4-3-5-9-16/h6-7,10,12,14-16H,3-5,8-9,11,13H2,1-2H3
• InChIKey: ZCOTWLPQTWQCET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-N-methyl-N-[1-(pyridin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-cyclohexylethyl)-N-methyl-N-[1-(pyridin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-cyclohexylethyl)-N-methyl-N-[1-(2-pyridinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3274848
• LogD (pH = 7.4): 3.3418217
• Log P: 3.3420079
• 摩尔折射率: 108.6686 cm^3
• 极化性: 37.245914 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 2.57
• LOG S: -4.52
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6