1-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one

• ChemBase编号: 464911
• 分子式: C27H23FN4O
• 平均质量: 438.4961232
• 单一同位素质量: 438.1855896
• SMILES: c12C(N(C(=O)CCc3nc4n(c3)cccc4)CCc1c1c([nH]2)cccc1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1)CCc1cn2c(n1)cccc2
• InChI: InChI=1S/C27H23FN4O/c28-22-9-3-1-8-21(22)27-26-20(19-7-2-4-10-23(19)30-26)14-16-32(27)25(33)13-12-18-17-31-15-6-5-11-24(31)29-18/h1-11,15,17,27,30H,12-14,16H2
• InChIKey: PGCHYJNFSGYOLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• IUPAC传统名: 1-[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
• 别名: 1-(2-fluorophenyl)-2-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177955
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.326882
• LogD (pH = 7.4): 4.038887
• Log P: 4.066259
• 摩尔折射率: 126.4222 cm^3
• 极化性: 48.84984 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -7.29
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4