3-cyclopropaneamido-4-methyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}benzamide

• ChemBase编号: 828922
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1n[nH]c(n1)c1cc(CNC(=O)c2cc(NC(=O)C3CC3)c(cc2)C)ccc1
• Canonical SMILES: O=C(C1CC1)Nc1cc(ccc1C)C(=O)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C20H20N6O2/c1-12-5-6-16(10-17(12)22-20(28)14-7-8-14)19(27)21-11-13-3-2-4-15(9-13)18-23-25-26-24-18/h2-6,9-10,14H,7-8,11H2,1H3,(H,21,27)(H,22,28)(H,23,24,25,26)
• InChIKey: ZILGKLUANGMDLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropaneamido-4-methyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}benzamide
• IUPAC传统名: 3-cyclopropaneamido-4-methyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}benzamide
• 别名: 3-[(cyclopropylcarbonyl)amino]-4-methyl-N-[3-(1H-tetrazol-5-yl)benzyl]benzamide

理论计算性质

JChem

• Acid pKa: 4.2918215
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4937812
• LogD (pH = 7.4): 0.9850717
• Log P: 2.5835233
• 摩尔折射率: 119.3113 cm^3
• 极化性: 39.53537 Å^3
• 极化表面积: 112.66 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: 3
• Log P: 1.2
• LOG S: -2.97
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 6