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

• ChemBase编号: 358941
• 分子式: C25H24N4O
• 平均质量: 396.48426
• 单一同位素质量: 396.19501141
• SMILES: c12C(N(C(=O)c3cc(n[nH]3)C3CC3)CCc1c1c([nH]2)cccc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C25H24N4O/c1-15-6-2-3-7-17(15)24-23-19(18-8-4-5-9-20(18)26-23)12-13-29(24)25(30)22-14-21(27-28-22)16-10-11-16/h2-9,14,16,24,26H,10-13H2,1H3,(H,27,28)
• InChIKey: XSWNLYRVDZVARQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.672209
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.48726
• LogD (pH = 7.4): 4.4851174
• Log P: 4.487376
• 摩尔折射率: 118.6956 cm^3
• 极化性: 45.659027 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: 4.53
• LOG S: -6.61
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3