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

• ChemBase编号: 424369
• 分子式: C23H22ClFN4
• 平均质量: 408.8989832
• 单一同位素质量: 408.15170262
• SMILES: c1(c(n(nc1C)C)Cl)CN1C(c2c(c3c([nH]2)cccc3)CC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C23H22ClFN4/c1-14-18(23(24)28(2)27-14)13-29-12-11-16-15-7-4-6-10-20(15)26-21(16)22(29)17-8-3-5-9-19(17)25/h3-10,22,26H,11-13H2,1-2H3
• InChIKey: FJRATHPFRMQXCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4-{[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,3-dimethyl-1H-pyrazole
• IUPAC传统名: 5-chloro-4-{[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1,3-dimethylpyrazole
• 别名: 2-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.26934
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.411831
• LogD (pH = 7.4): 4.50172
• Log P: 4.502995
• 摩尔折射率: 126.2869 cm^3
• 极化性: 44.673817 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: 4.98
• LOG S: -5.66
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 3