5-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-3-(trifluoromethyl)-1H-pyrazole

• ChemBase编号: 579334
• 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]c3c2cccc3Cl)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C16H12ClF3N4O/c17-10-3-1-2-8-9-7-24(5-4-11(9)21-14(8)10)15(25)12-6-13(23-22-12)16(18,19)20/h1-3,6,21H,4-5,7H2,(H,22,23)
• InChIKey: UKAKJGSNDWFHAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-3-(trifluoromethyl)-1H-pyrazole
• IUPAC传统名: 3-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-5-(trifluoromethyl)-2H-pyrazole
• 别名: 6-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: 32.60483 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: 2.71
• LOG S: -4.2
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2