N-(butan-2-yl)-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 367417
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(nnnc1C)c1cc(C(=O)N(Cc2cnccc2)C(CC)C)ccc1
• Canonical SMILES: CCC(N(C(=O)c1cccc(c1)n1nnnc1C)Cc1cccnc1)C
• InChI: InChI=1S/C19H22N6O/c1-4-14(2)24(13-16-7-6-10-20-12-16)19(26)17-8-5-9-18(11-17)25-15(3)21-22-23-25/h5-12,14H,4,13H2,1-3H3
• InChIKey: DJIBRQMXUKBDSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)-N-(pyridin-3-ylmethyl)-N-(sec-butyl)benzamide
• 别名: N-(sec-butyl)-3-(5-methyl-1H-tetrazol-1-yl)-N-(pyridin-3-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1621802
• LogD (pH = 7.4): 2.233424
• Log P: 2.2344334
• 摩尔折射率: 102.4525 cm^3
• 极化性: 38.151424 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: 1.95
• LOG S: -2.12
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6