5-(2-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}phenyl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 573479
• 分子式: C19H15ClN6O
• 平均质量: 378.815
• 单一同位素质量: 378.09958681
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)c1c(c3nnn[nH]3)cccc1)C2
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C19H15ClN6O/c20-15-7-3-6-11-14-10-26(9-8-16(14)21-17(11)15)19(27)13-5-2-1-4-12(13)18-22-24-25-23-18/h1-7,21H,8-10H2,(H,22,23,24,25)
• InChIKey: QZYLYQRGKMYEBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}phenyl)-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-(2-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}phenyl)-1H-1,2,3,4-tetrazole
• 别名: 6-chloro-2-[2-(1H-tetrazol-5-yl)benzoyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 4.133155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5207685
• LogD (pH = 7.4): 1.107792
• Log P: 2.7102664
• 摩尔折射率: 116.0934 cm^3
• 极化性: 39.96997 Å^3
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.86
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 2