1-[(4-chlorophenyl)methyl]-N-[2-(6-methylpyridin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 368906
• 分子式: C18H18ClN5O
• 平均质量: 355.82142
• 单一同位素质量: 355.1199879
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NCCc1nc(ccc1)C
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)NCCc1cccc(n1)C
• InChI: InChI=1S/C18H18ClN5O/c1-13-3-2-4-16(21-13)9-10-20-18(25)17-12-24(23-22-17)11-14-5-7-15(19)8-6-14/h2-8,12H,9-11H2,1H3,(H,20,25)
• InChIKey: XWDWSETYAPTPGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-[2-(6-methylpyridin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-[2-(6-methylpyridin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-[2-(6-methyl-2-pyridinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.717914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5766487
• LogD (pH = 7.4): 2.7625625
• Log P: 2.76557
• 摩尔折射率: 107.5633 cm^3
• 极化性: 36.483074 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.3
• LOG S: -5.8
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6