N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 456179
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: n1(nnnc1)c1ccc(C(=O)NCCNc2ncccc2C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnn1)NCCNc1ncccc1C
• InChI: InChI=1S/C16H17N7O/c1-12-3-2-8-17-15(12)18-9-10-19-16(24)13-4-6-14(7-5-13)23-11-20-21-22-23/h2-8,11H,9-10H2,1H3,(H,17,18)(H,19,24)
• InChIKey: NZGJVRQTCQBRAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-4-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: N-{2-[(3-methylpyridin-2-yl)amino]ethyl}-4-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.1936245
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.0031563945
• LogD (pH = 7.4): 1.0792215
• Log P: 1.249692
• 摩尔折射率: 94.4486 cm^3
• 极化性: 33.78633 Å^3
• 极化表面积: 97.62 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: 2
• Log P: 2.15
• LOG S: -3.39
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6