1-cyclohexyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 330315
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C20H27N5O2/c26-20(19-15-25(23-22-19)17-8-2-1-3-9-17)24(14-18-10-6-12-27-18)13-16-7-4-5-11-21-16/h4-5,7,11,15,17-18H,1-3,6,8-10,12-14H2
• InChIKey: PFWDZZFYGSWPRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-N-(2-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4925337
• LogD (pH = 7.4): 2.5099776
• Log P: 2.510205
• 摩尔折射率: 113.0206 cm^3
• 极化性: 39.068935 Å^3
• 极化表面积: 73.14 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: 6
• 质子供体: 0
• Log P: 1.84
• LOG S: -4.22
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6