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

• ChemBase编号: 449346
• 分子式: C26H26N4O3
• 平均质量: 442.50964
• 单一同位素质量: 442.20049071
• SMILES: c12C(N(C(=O)c3cc(n[nH]3)C3CC3)CCc1c1c([nH]2)cccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C26H26N4O3/c1-32-22-9-5-7-18(25(22)33-2)24-23-17(16-6-3-4-8-19(16)27-23)12-13-30(24)26(31)21-14-20(28-29-21)15-10-11-15/h3-9,14-15,24,27H,10-13H2,1-2H3,(H,28,29)
• InChIKey: COMBNSXGUWEUMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.672136
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6584961
• LogD (pH = 7.4): 3.656353
• Log P: 3.6586123
• 摩尔折射率: 126.5808 cm^3
• 极化性: 48.903732 Å^3
• 极化表面积: 83.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.74
• LOG S: -6.65
• 极化表面积: 83.24 Å^2
• 可自由旋转的化学键: 3