N-methyl-N-[2-(pyridin-2-yl)ethyl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

• ChemBase编号: 619703
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: n1(nnnc1)c1ccc(CC(=O)N(CCc2ncccc2)C)cc1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C17H18N6O/c1-22(11-9-15-4-2-3-10-18-15)17(24)12-14-5-7-16(8-6-14)23-13-19-20-21-23/h2-8,10,13H,9,11-12H2,1H3
• InChIKey: CVUWSDPQIBNLDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• IUPAC传统名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• 别名: N-methyl-N-(2-pyridin-2-ylethyl)-2-[4-(1H-tetrazol-1-yl)phenyl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0701399
• LogD (pH = 7.4): 1.1135288
• Log P: 1.1141133
• 摩尔折射率: 92.549 cm^3
• 极化性: 34.76519 Å^3
• 极化表面积: 76.8 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: 0
• Log P: 0.54
• LOG S: -0.71
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6