2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}pyridine-3-carboxylic acid

• ChemBase编号: 838558
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: c12c([nH]c3c1cccc3)CCN(C2)Cc1c(C(=O)O)cccn1
• Canonical SMILES: OC(=O)c1cccnc1CN1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C18H17N3O2/c22-18(23)13-5-3-8-19-17(13)11-21-9-7-16-14(10-21)12-4-1-2-6-15(12)20-16/h1-6,8,20H,7,9-11H2,(H,22,23)
• InChIKey: GQQCROXMJXBICQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}pyridine-3-carboxylic acid
• 别名: 2-(1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-ylmethyl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.1377723
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.43668443
• LogD (pH = 7.4): -1.2379522
• Log P: -0.40107286
• 摩尔折射率: 88.1744 cm^3
• 极化性: 34.635876 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.47
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3