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

• ChemBase编号: 610430
• 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)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C23H22ClFN4/c1-14-19(23(24)28(2)27-14)13-29-12-11-18-17-5-3-4-6-20(17)26-21(18)22(29)15-7-9-16(25)10-8-15/h3-10,22,26H,11-13H2,1-2H3
• InChIKey: BWRYROPWAKRABL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4-{[1-(4-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-(4-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-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• 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
• Acid pKa: 16.271564
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3738823
• LogD (pH = 7.4): 4.5011063
• Log P: 4.502995
• 摩尔折射率: 126.2869 cm^3
• 极化性: 44.67401 Å^3

Provided by Chembridge

• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 4.98
• LOG S: -5.77