2-{2-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine

• ChemBase编号: 649938
• 分子式: C26H23N5
• 平均质量: 405.49432
• 单一同位素质量: 405.19534576
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)Cc1c(n[nH]c1)c1ccccc1
• Canonical SMILES: c1ccc(nc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C26H23N5/c1-2-8-18(9-3-1)24-19(16-28-30-24)17-31-15-13-21-20-10-4-5-11-22(20)29-25(21)26(31)23-12-6-7-14-27-23/h1-12,14,16,26,29H,13,15,17H2,(H,28,30)
• InChIKey: UJHFRMPCSJBERR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.467683
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.515637
• LogD (pH = 7.4): 4.8293467
• Log P: 4.835256
• 摩尔折射率: 123.6173 cm^3
• 极化性: 49.8125 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.98
• LOG S: -5.3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4