5-chloro-2-(2-{[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-pyrrol-1-yl)pyridine

• ChemBase编号: 393057
• 分子式: C26H22ClN5
• 平均质量: 439.93938
• 单一同位素质量: 439.15637341
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)Cc1n(c2ncc(cc2)Cl)ccc1
• Canonical SMILES: Clc1ccc(nc1)n1cccc1CN1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C26H22ClN5/c27-18-10-11-24(29-16-18)32-14-5-6-19(32)17-31-15-12-21-20-7-1-2-8-22(20)30-25(21)26(31)23-9-3-4-13-28-23/h1-11,13-14,16,26,30H,12,15,17H2
• InChIKey: UFVYCCSRJXQLTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-(2-{[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-pyrrol-1-yl)pyridine
• IUPAC传统名: 5-chloro-2-(2-{[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}pyrrol-1-yl)pyridine
• 别名: 2-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.237545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.2180395
• LogD (pH = 7.4): 5.35823
• Log P: 5.360346
• 摩尔折射率: 137.757 cm^3
• 极化性: 50.20845 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.56
• LOG S: -6.7
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4