1,3-dimethyl-5-{1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1H-pyrazole

• ChemBase编号: 396777
• 分子式: C24H21F3N4O
• 平均质量: 438.4449496
• 单一同位素质量: 438.16674597
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)c2cc(C(F)(F)F)ccc2)n(nc(c1)C)C
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCc2c(C1c1cccc(c1)C(F)(F)F)[nH]c1c2cccc1)C
• InChI: InChI=1S/C24H21F3N4O/c1-14-12-20(30(2)29-14)23(32)31-11-10-18-17-8-3-4-9-19(17)28-21(18)22(31)15-6-5-7-16(13-15)24(25,26)27/h3-9,12-13,22,28H,10-11H2,1-2H3
• InChIKey: IKFZEFBRBXVGBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-{1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1H-pyrazole
• IUPAC传统名: 1,3-dimethyl-5-{1-[3-(trifluoromethyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrazole
• 别名: 2-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.1800165
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.195565
• LogD (pH = 7.4): 4.1956816
• Log P: 4.195683
• 摩尔折射率: 127.4449 cm^3
• 极化性: 43.621746 Å^3
• 极化表面积: 53.92 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: 4.41
• LOG S: -7.84
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2