1-(2-cyclohexylethyl)-N-ethyl-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 547134
• 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(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CCC1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C19H27N5O/c1-2-23(14-17-8-11-20-12-9-17)19(25)18-15-24(22-21-18)13-10-16-6-4-3-5-7-16/h8-9,11-12,15-16H,2-7,10,13-14H2,1H3
• InChIKey: GILOQJQTAIHZSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-N-ethyl-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-cyclohexylethyl)-N-ethyl-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-cyclohexylethyl)-N-ethyl-N-(4-pyridinylmethyl)-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): 2.938979
• LogD (pH = 7.4): 3.04696
• Log P: 3.0485797
• 摩尔折射率: 109.4455 cm^3
• 极化性: 37.245155 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -1.9
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7