N,2,6-trimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}quinoline-4-carboxamide

• ChemBase编号: 652991
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(C(=O)N(Cc2cc(c3nnn[nH]3)ccc2)C)c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N(Cc1cccc(c1)c1nnn[nH]1)C
• InChI: InChI=1S/C21H20N6O/c1-13-7-8-19-17(9-13)18(10-14(2)22-19)21(28)27(3)12-15-5-4-6-16(11-15)20-23-25-26-24-20/h4-11H,12H2,1-3H3,(H,23,24,25,26)
• InChIKey: ANIHTFSZKPTPAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,6-trimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}quinoline-4-carboxamide
• IUPAC传统名: N,2,6-trimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}quinoline-4-carboxamide
• 别名: N,2,6-trimethyl-N-[3-(1H-tetrazol-5-yl)benzyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 4.306567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9878454
• LogD (pH = 7.4): 1.480254
• Log P: 2.8019598
• 摩尔折射率: 120.4586 cm^3
• 极化性: 41.923164 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.18
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4