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

• ChemBase编号: 336713
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: n1n[nH]c(n1)c1cc(CNC(=O)CCc2c[nH]c3c2cccc3)ccc1
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C19H18N6O/c26-18(9-8-15-12-20-17-7-2-1-6-16(15)17)21-11-13-4-3-5-14(10-13)19-22-24-25-23-19/h1-7,10,12,20H,8-9,11H2,(H,21,26)(H,22,23,24,25)
• InChIKey: KUKFVHBSUBACIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.291822
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4863498
• LogD (pH = 7.4): 0.97764
• Log P: 2.5760913
• 摩尔折射率: 111.7468 cm^3
• 极化性: 39.03836 Å^3
• 极化表面积: 99.35 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: 4
• 质子供体: 3
• Log P: 1.89
• LOG S: -3.34
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6