1-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 388366
• 分子式: C24H22FN3OS
• 平均质量: 419.5143832
• 单一同位素质量: 419.14676156
• SMILES: c12C(N(C(=O)CCc3c(ncs3)C)CCc1c1c([nH]2)cccc1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1)CCc1scnc1C
• InChI: InChI=1S/C24H22FN3OS/c1-15-21(30-14-26-15)10-11-22(29)28-13-12-17-16-6-3-5-9-20(16)27-23(17)24(28)18-7-2-4-8-19(18)25/h2-9,14,24,27H,10-13H2,1H3
• InChIKey: JJCUOBSXQROCST-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-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 1-(2-fluorophenyl)-2-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-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): 4.328308
• LogD (pH = 7.4): 4.328637
• Log P: 4.3286414
• 摩尔折射率: 116.7056 cm^3
• 极化性: 45.414402 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.22
• LOG S: -6.68
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4