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

• ChemBase编号: 550613
• 分子式: C16H14ClN5O
• 平均质量: 327.76826
• 单一同位素质量: 327.08868777
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCc1cccnc1
• InChI: InChI=1S/C16H14ClN5O/c17-14-6-2-1-5-13(14)10-22-11-15(20-21-22)16(23)19-9-12-4-3-7-18-8-12/h1-8,11H,9-10H2,(H,19,23)
• InChIKey: YJXJGQWFXNZUMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-(3-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.632238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2431874
• LogD (pH = 7.4): 2.3146791
• Log P: 2.3157153
• 摩尔折射率: 98.7946 cm^3
• 极化性: 32.89091 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -4.08
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5