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

• ChemBase编号: 395929
• 分子式: C24H21ClN4O
• 平均质量: 416.90274
• 单一同位素质量: 416.14038899
• SMILES: c12C(N(C(=O)c3cc(n[nH]3)C3CC3)CCc1c1c([nH]2)cccc1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C24H21ClN4O/c25-18-7-3-1-6-17(18)23-22-16(15-5-2-4-8-19(15)26-22)11-12-29(23)24(30)21-13-20(27-28-21)14-9-10-14/h1-8,13-14,23,26H,9-12H2,(H,27,28)
• InChIKey: DEUUWDNCHBGVQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6721735
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.5778832
• LogD (pH = 7.4): 4.5757403
• Log P: 4.577999
• 摩尔折射率: 118.4592 cm^3
• 极化性: 45.734577 Å^3
• 极化表面积: 64.78 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: 2
• 质子供体: 2
• Log P: 4.79
• LOG S: -6.74
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3