1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-one

• ChemBase编号: 595278
• 分子式: C14H13ClN6O
• 平均质量: 316.74562
• 单一同位素质量: 316.08393675
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C(=O)Cc1nnn[nH]1)C2
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)Cc1nnn[nH]1
• InChI: InChI=1S/C14H13ClN6O/c15-8-1-2-11-9(5-8)10-7-21(4-3-12(10)16-11)14(22)6-13-17-19-20-18-13/h1-2,5,16H,3-4,6-7H2,(H,17,18,19,20)
• InChIKey: APBYTDBGYCVPTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-one
• IUPAC传统名: 1-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(1H-1,2,3,4-tetrazol-5-yl)ethanone
• 别名: 8-chloro-2-(1H-tetrazol-5-ylacetyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 4.2503076
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.07357475
• LogD (pH = 7.4): -0.55643934
• Log P: 1.0432063
• 摩尔折射率: 84.5204 cm^3
• 极化性: 31.765057 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: 2.0
• LOG S: -3.6
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 2