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

• ChemBase编号: 349392
• 分子式: C24H21F3N4O
• 平均质量: 438.4449496
• 单一同位素质量: 438.16674597
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1cn(nc1)CC)C2c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCc2c(C1c1cccc(c1)C(F)(F)F)[nH]c1c2cccc1
• InChI: InChI=1S/C24H21F3N4O/c1-2-30-14-16(13-28-30)23(32)31-11-10-19-18-8-3-4-9-20(18)29-21(19)22(31)15-6-5-7-17(12-15)24(25,26)27/h3-9,12-14,22,29H,2,10-11H2,1H3
• InChIKey: ASYLOQYZQDBFRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.180035
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5011067
• LogD (pH = 7.4): 4.5011196
• Log P: 4.5011196
• 摩尔折射率: 127.7245 cm^3
• 极化性: 43.697304 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.67
• LOG S: -7.61
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2