5-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-3-(trifluoromethyl)-1H-pyrazole

• ChemBase编号: 741497
• 分子式: C16H12ClF3N4O
• 平均质量: 368.7408896
• 单一同位素质量: 368.06517336
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1Cc2c([nH]c3c2cc(cc3)Cl)CC1
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H12ClF3N4O/c17-8-1-2-11-9(5-8)10-7-24(4-3-12(10)21-11)15(25)13-6-14(23-22-13)16(18,19)20/h1-2,5-6,21H,3-4,7H2,(H,22,23)
• InChIKey: BPJOHXSACNETPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-3-(trifluoromethyl)-1H-pyrazole
• IUPAC传统名: 3-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-5-(trifluoromethyl)-2H-pyrazole
• 别名: 8-chloro-2-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 8.333951
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9169693
• LogD (pH = 7.4): 2.8709948
• Log P: 2.9175901
• 摩尔折射率: 87.8978 cm^3
• 极化性: 32.587307 Å^3
• 极化表面积: 64.78 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: 2
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.93
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2