3-[1-(3-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,5-dimethyl-1H-pyrazole

• ChemBase编号: 545850
• 分子式: C23H21ClN4O
• 平均质量: 404.89204
• 单一同位素质量: 404.14038899
• SMILES: c1(nn(c(c1)C)C)C(=O)N1C(c2c(c3c([nH]2)cccc3)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C23H21ClN4O/c1-14-12-20(26-27(14)2)23(29)28-11-10-18-17-8-3-4-9-19(17)25-21(18)22(28)15-6-5-7-16(24)13-15/h3-9,12-13,22,25H,10-11H2,1-2H3
• InChIKey: OBXJKCKOIYRWOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,5-dimethyl-1H-pyrazole
• IUPAC传统名: 3-[1-(3-chlorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,5-dimethylpyrazole
• 别名: 1-(3-chlorophenyl)-2-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.179999
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.455916
• LogD (pH = 7.4): 4.4559193
• Log P: 4.4559197
• 摩尔折射率: 126.5847 cm^3
• 极化性: 44.540825 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: 3
• 质子供体: 1
• Log P: 4.24
• LOG S: -7.2
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2