1-[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 513567
• 分子式: C24H22ClFN4O
• 平均质量: 436.9090832
• 单一同位素质量: 436.14661724
• SMILES: c12C(N(C(=O)CCc3cn(nc3)C)CCc1c1c([nH]2)cccc1)c1c(Cl)cccc1F
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N1CCc2c(C1c1c(F)cccc1Cl)[nH]c1c2cccc1
• InChI: InChI=1S/C24H22ClFN4O/c1-29-14-15(13-27-29)9-10-21(31)30-12-11-17-16-5-2-3-8-20(16)28-23(17)24(30)22-18(25)6-4-7-19(22)26/h2-8,13-14,24,28H,9-12H2,1H3
• InChIKey: YCSCGTMNFKSUEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[1-(2-chloro-6-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 1-(2-chloro-6-fluorophenyl)-2-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.176724
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4378405
• LogD (pH = 7.4): 4.4379425
• Log P: 4.437944
• 摩尔折射率: 130.6758 cm^3
• 极化性: 46.326794 Å^3
• 极化表面积: 53.92 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: 3.03
• LOG S: -6.86
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4