1-(3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}phenyl)-1H-pyrazole

• ChemBase编号: 708876
• 分子式: C21H18N4O
• 平均质量: 342.39382
• 单一同位素质量: 342.14806122
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1cc(n3nccc3)ccc1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H18N4O/c26-21(15-5-3-6-16(13-15)25-11-4-10-22-25)24-12-9-18-17-7-1-2-8-19(17)23-20(18)14-24/h1-8,10-11,13,23H,9,12,14H2
• InChIKey: HTSAZZHEVYQACF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}phenyl)-1H-pyrazole
• IUPAC传统名: 1-(3-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}phenyl)pyrazole
• 别名: 2-[3-(1H-pyrazol-1-yl)benzoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.368523
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1401243
• LogD (pH = 7.4): 3.1401808
• Log P: 3.1401815
• 摩尔折射率: 102.1777 cm^3
• 极化性: 39.86733 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.52
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2