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

• ChemBase编号: 332669
• 分子式: C27H24N4O
• 平均质量: 420.50566
• 单一同位素质量: 420.19501141
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(O)ccc1)Cc1cn(nc1)c1ccccc1
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C27H24N4O/c32-22-10-6-7-20(15-22)27-26-24(23-11-4-5-12-25(23)29-26)13-14-30(27)17-19-16-28-31(18-19)21-8-2-1-3-9-21/h1-12,15-16,18,27,29,32H,13-14,17H2
• InChIKey: PFRHQIJQRWFVDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.386162
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.873343
• LogD (pH = 7.4): 5.2518835
• Log P: 5.264261
• 摩尔折射率: 128.1123 cm^3
• 极化性: 50.585625 Å^3
• 极化表面积: 57.08 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: 2
• Log P: 4.96
• LOG S: -6.11
• 极化表面积: 57.08 Å^2
• 可自由旋转的化学键: 4