1-{5-[1-(2-fluoro-4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-pyrazol-3-yl}ethan-1-one

• ChemBase编号: 323154
• 分子式: C24H21FN4O3
• 平均质量: 432.4469432
• 单一同位素质量: 432.15976877
• SMILES: c12C(N(C(=O)c3cc(n[nH]3)C(=O)C)CCc1c1c([nH]2)cccc1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C24H21FN4O3/c1-13(30)20-12-21(28-27-20)24(31)29-10-9-16-15-5-3-4-6-19(15)26-22(16)23(29)17-8-7-14(32-2)11-18(17)25/h3-8,11-12,23,26H,9-10H2,1-2H3,(H,27,28)
• InChIKey: FUWPLVBIFREPNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[1-(2-fluoro-4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-pyrazol-3-yl}ethan-1-one
• IUPAC传统名: 1-{5-[1-(2-fluoro-4-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-pyrazol-3-yl}ethanone
• 别名: 1-(5-{[1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}-1H-pyrazol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 7.8228183
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9893067
• LogD (pH = 7.4): 2.856145
• Log P: 2.9913168
• 摩尔折射率: 118.3741 cm^3
• 极化性: 45.077618 Å^3
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.25
• LOG S: -5.97
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 3