1-[(3-chlorophenyl)methyl]-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 859150
• 分子式: C19H16ClN7O2
• 平均质量: 409.82904
• 单一同位素质量: 409.10540047
• SMILES: c1(nnn(c1)Cc1cc(Cl)ccc1)C(=O)N(Cc1nc(no1)c1ccncc1)C
• Canonical SMILES: Clc1cccc(c1)Cn1nnc(c1)C(=O)N(Cc1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C19H16ClN7O2/c1-26(12-17-22-18(24-29-17)14-5-7-21-8-6-14)19(28)16-11-27(25-23-16)10-13-3-2-4-15(20)9-13/h2-9,11H,10,12H2,1H3
• InChIKey: FFRWQRZJKDTYCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(3-chlorobenzyl)-N-methyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.572243
• LogD (pH = 7.4): 2.5727851
• Log P: 2.572792
• 摩尔折射率: 129.0455 cm^3
• 极化性: 40.1643 Å^3
• 极化表面积: 102.83 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: 8
• 质子供体: 0
• Log P: 1.11
• LOG S: -3.5
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 6