1-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 407974
• 分子式: C21H22ClN5O2
• 平均质量: 411.88468
• 单一同位素质量: 411.14620265
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C21H22ClN5O2/c22-19-9-2-1-6-16(19)12-27-15-20(24-25-27)21(28)26(14-18-8-5-11-29-18)13-17-7-3-4-10-23-17/h1-4,6-7,9-10,15,18H,5,8,11-14H2
• InChIKey: NEDRPDLWMVLJLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-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): 3.021781
• LogD (pH = 7.4): 3.0392249
• Log P: 3.039452
• 摩尔折射率: 121.4238 cm^3
• 极化性: 42.065052 Å^3
• 极化表面积: 73.14 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: 6
• 质子供体: 0
• Log P: 2.29
• LOG S: -4.18
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7