4-{[1-(2-chloro-6-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1-methyl-1H-pyrazole

• ChemBase编号: 862218
• 分子式: C22H20ClFN4
• 平均质量: 394.8724032
• 单一同位素质量: 394.13605256
• SMILES: c12C(N(Cc3cn(nc3)C)CCc1c1c([nH]2)cccc1)c1c(Cl)cccc1F
• Canonical SMILES: Cn1ncc(c1)CN1CCc2c(C1c1c(F)cccc1Cl)[nH]c1c2cccc1
• InChI: InChI=1S/C22H20ClFN4/c1-27-12-14(11-25-27)13-28-10-9-16-15-5-2-3-8-19(15)26-21(16)22(28)20-17(23)6-4-7-18(20)24/h2-8,11-12,22,26H,9-10,13H2,1H3
• InChIKey: SHUIXIYOSNOBCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.268185
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6017637
• LogD (pH = 7.4): 4.6558785
• Log P: 4.6566143
• 摩尔折射率: 121.6943 cm^3
• 极化性: 42.8802 Å^3
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.55
• LOG S: -5.41
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 3