2-{2-[2-(1H-imidazol-2-yl)benzoyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine

• ChemBase编号: 861322
• 分子式: C26H21N5O
• 平均质量: 419.47784
• 单一同位素质量: 419.17461032
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)C(c2c(c3c([nH]2)cccc3)CC1)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C26H21N5O/c32-26(20-9-2-1-8-19(20)25-28-14-15-29-25)31-16-12-18-17-7-3-4-10-21(17)30-23(18)24(31)22-11-5-6-13-27-22/h1-11,13-15,24,30H,12,16H2,(H,28,29)
• InChIKey: SEMBMQUDDZOPHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(1H-imidazol-2-yl)benzoyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• IUPAC传统名: 2-{2-[2-(1H-imidazol-2-yl)benzoyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• 别名: 2-[2-(1H-imidazol-2-yl)benzoyl]-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• 极化性: 48.570583 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.352908
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1900544
• LogD (pH = 7.4): 3.741903
• Log P: 3.7608922
• 摩尔折射率: 133.5512 cm^3

Provided by Chembridge

• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 3.14
• LOG S: -6.28