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

• ChemBase编号: 610733
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NC(C1CC1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C(C1CC1)NC(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C19H19N5O/c1-13-6-5-9-16(20-13)18(14-10-11-14)21-19(25)17-12-24(23-22-17)15-7-3-2-4-8-15/h2-9,12,14,18H,10-11H2,1H3,(H,21,25)
• InChIKey: BQOHWODEZJEIPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.608491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.780822
• LogD (pH = 7.4): 2.8495548
• Log P: 2.8505316
• 摩尔折射率: 94.5921 cm^3
• 极化性: 36.463272 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.22
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5