N-[2-(4-{[(4-methylphenyl)methyl]carbamoyl}-1H-1,2,3-triazol-1-yl)ethyl]pyridine-2-carboxamide

• ChemBase编号: 836224
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(nnn(c1)CCNC(=O)c1ncccc1)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1nnn(c1)CCNC(=O)c1ccccn1
• InChI: InChI=1S/C19H20N6O2/c1-14-5-7-15(8-6-14)12-22-19(27)17-13-25(24-23-17)11-10-21-18(26)16-4-2-3-9-20-16/h2-9,13H,10-12H2,1H3,(H,21,26)(H,22,27)
• InChIKey: BQLHBFSNEOUWPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-{[(4-methylphenyl)methyl]carbamoyl}-1H-1,2,3-triazol-1-yl)ethyl]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(4-{[(4-methylphenyl)methyl]carbamoyl}-1,2,3-triazol-1-yl)ethyl]pyridine-2-carboxamide
• 别名: N-[2-(4-{[(4-methylbenzyl)amino]carbonyl}-1H-1,2,3-triazol-1-yl)ethyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.719835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7624886
• LogD (pH = 7.4): 1.7624878
• Log P: 1.7625064
• 摩尔折射率: 112.1105 cm^3
• 极化性: 37.545914 Å^3
• 极化表面积: 101.8 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: 2
• Log P: 2.69
• LOG S: -5.41
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 7