N-methyl-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-[1-(pyridin-3-yl)pentyl]benzamide

• ChemBase编号: 487970
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c(nnn1C)c1ccc(C(=O)N(C(c2cnccc2)CCCC)C)cc1
• Canonical SMILES: CCCCC(N(C(=O)c1ccc(cc1)c1nnn(n1)C)C)c1cccnc1
• InChI: InChI=1S/C20H24N6O/c1-4-5-8-18(17-7-6-13-21-14-17)25(2)20(27)16-11-9-15(10-12-16)19-22-24-26(3)23-19/h6-7,9-14,18H,4-5,8H2,1-3H3
• InChIKey: DIQPTHNNRVLSDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-[1-(pyridin-3-yl)pentyl]benzamide
• IUPAC传统名: N-methyl-4-(2-methyl-1,2,3,4-tetrazol-5-yl)-N-[1-(pyridin-3-yl)pentyl]benzamide
• 别名: N-methyl-4-(2-methyl-2H-tetrazol-5-yl)-N-(1-pyridin-3-ylpentyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6041749
• LogD (pH = 7.4): 3.6723452
• Log P: 3.673305
• 摩尔折射率: 128.1085 cm^3
• 极化性: 39.99277 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.5
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 7