3-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 613872
• 分子式: C26H25FN4O
• 平均质量: 428.5013032
• 单一同位素质量: 428.20123966
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)c2c(F)cccc2)n(nc2c1CCCC2)C
• Canonical SMILES: Fc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C26H25FN4O/c1-30-25(19-10-4-7-13-22(19)29-30)26(32)31-15-14-17-16-8-3-6-12-21(16)28-23(17)24(31)18-9-2-5-11-20(18)27/h2-3,5-6,8-9,11-12,24,28H,4,7,10,13-15H2,1H3
• InChIKey: PEFAPROLXPASAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 3-[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-2-methyl-4,5,6,7-tetrahydroindazole
• 别名: 1-(2-fluorophenyl)-2-[(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177662
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6552634
• LogD (pH = 7.4): 4.6553354
• Log P: 4.6553364
• 摩尔折射率: 134.1545 cm^3
• 极化性: 47.040356 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.51
• LOG S: -7.2
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2