2-[2-(3-phenyl-1H-pyrazole-5-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine

• ChemBase编号: 564999
• 分子式: C26H21N5O
• 平均质量: 419.47784
• 单一同位素质量: 419.17461032
• SMILES: c12C(N(C(=O)c3cc(n[nH]3)c3ccccc3)CCc1c1c([nH]2)cccc1)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C26H21N5O/c32-26(23-16-22(29-30-23)17-8-2-1-3-9-17)31-15-13-19-18-10-4-5-11-20(18)28-24(19)25(31)21-12-6-7-14-27-21/h1-12,14,16,25,28H,13,15H2,(H,29,30)
• InChIKey: MVVGMUQMRRBBIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-phenyl-1H-pyrazole-5-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• IUPAC传统名: 2-[2-(5-phenyl-2H-pyrazole-3-carbonyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• 别名: 2-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 9.360243
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1062984
• LogD (pH = 7.4): 4.107166
• Log P: 4.1118526
• 摩尔折射率: 123.8239 cm^3
• 极化性: 49.276016 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.96
• LOG S: -7.16
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3