N-{[2-(dimethylamino)pyridin-3-yl]methyl}-4-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 528578
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)NCc2c(nccc2)N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1nc[nH]n1)NCc1cccnc1N(C)C
• InChI: InChI=1S/C17H18N6O/c1-23(2)16-14(4-3-9-18-16)10-19-17(24)13-7-5-12(6-8-13)15-20-11-21-22-15/h3-9,11H,10H2,1-2H3,(H,19,24)(H,20,21,22)
• InChIKey: BMIOOTFLUPQARV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-4-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-4-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-4-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.445049
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5286927
• LogD (pH = 7.4): 2.2645338
• Log P: 2.2971582
• 摩尔折射率: 105.5035 cm^3
• 极化性: 34.716087 Å^3
• 极化表面积: 86.8 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: 2
• Log P: 2.06
• LOG S: -3.31
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5