N,N-dimethyl-3-(2-{[(1H-1,2,3,4-tetrazol-5-ylmethyl)carbamoyl]amino}phenyl)propanamide

• ChemBase编号: 723643
• 分子式: C14H19N7O2
• 平均质量: 317.34636
• 单一同位素质量: 317.16002288
• SMILES: n1nc([nH]n1)CNC(=O)Nc1c(CCC(=O)N(C)C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1CCC(=O)N(C)C)NCc1nnn[nH]1
• InChI: InChI=1S/C14H19N7O2/c1-21(2)13(22)8-7-10-5-3-4-6-11(10)16-14(23)15-9-12-17-19-20-18-12/h3-6H,7-9H2,1-2H3,(H2,15,16,23)(H,17,18,19,20)
• InChIKey: JGDWXSRBGMXSJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-(2-{[(1H-1,2,3,4-tetrazol-5-ylmethyl)carbamoyl]amino}phenyl)propanamide
• IUPAC传统名: N,N-dimethyl-3-(2-{[(1H-1,2,3,4-tetrazol-5-ylmethyl)carbamoyl]amino}phenyl)propanamide
• 别名: N,N-dimethyl-3-[2-({[(1H-tetrazol-5-ylmethyl)amino]carbonyl}amino)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 4.112265
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3246117
• LogD (pH = 7.4): -1.7256628
• Log P: -0.12275742
• 摩尔折射率: 88.2188 cm^3
• 极化性: 31.491692 Å^3
• 极化表面积: 115.9 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: -0.62
• LOG S: -2.29
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 6