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

• ChemBase编号: 843763
• 分子式: C29H26N4O
• 平均质量: 446.54294
• 单一同位素质量: 446.21066147
• SMILES: c12C(N(C(=O)c3cc(Cn4nccc4)ccc3)CCc1c1c([nH]2)cccc1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1C)[nH]c1c2cccc1)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C29H26N4O/c1-20-8-2-3-11-23(20)28-27-25(24-12-4-5-13-26(24)31-27)14-17-33(28)29(34)22-10-6-9-21(18-22)19-32-16-7-15-30-32/h2-13,15-16,18,28,31H,14,17,19H2,1H3
• InChIKey: MWADVORJVGCRHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179816
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.5042343
• LogD (pH = 7.4): 5.5043564
• Log P: 5.504358
• 摩尔折射率: 146.656 cm^3
• 极化性: 52.32174 Å^3
• 极化表面积: 53.92 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: 3
• 质子供体: 1
• Log P: 4.96
• LOG S: -7.27
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4