N-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 772489
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1(nnnc1)c1ccc(C(=O)N(C(Cc2ncccc2C)C)C)cc1
• Canonical SMILES: CC(N(C(=O)c1ccc(cc1)n1cnnn1)C)Cc1ncccc1C
• InChI: InChI=1S/C18H20N6O/c1-13-5-4-10-19-17(13)11-14(2)23(3)18(25)15-6-8-16(9-7-15)24-12-20-21-22-24/h4-10,12,14H,11H2,1-3H3
• InChIKey: TVKVXHVGQCSDEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9347242
• LogD (pH = 7.4): 2.0620298
• Log P: 2.0639443
• 摩尔折射率: 97.9576 cm^3
• 极化性: 36.315903 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -1.45
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5