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

• ChemBase编号: 336964
• 分子式: C26H26N4O2
• 平均质量: 426.51024
• 单一同位素质量: 426.20557609
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1cc(n[nH]1)C1CC1)C2c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C26H26N4O2/c1-2-32-18-11-9-17(10-12-18)25-24-20(19-5-3-4-6-21(19)27-24)13-14-30(25)26(31)23-15-22(28-29-23)16-7-8-16/h3-6,9-12,15-16,25,27H,2,7-8,13-14H2,1H3,(H,28,29)
• InChIKey: ZZKQYZLNVNCBIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.672217
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.172975
• LogD (pH = 7.4): 4.1708326
• Log P: 4.1730914
• 摩尔折射率: 124.8662 cm^3
• 极化性: 48.23672 Å^3
• 极化表面积: 74.01 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: 3
• 质子供体: 2
• Log P: 4.53
• LOG S: -7.12
• 极化表面积: 74.01 Å^2
• 可自由旋转的化学键: 3