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

• ChemBase编号: 548887
• 分子式: C16H13ClF2N4O
• 平均质量: 350.7504264
• 单一同位素质量: 350.07459518
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)c1nn(cc1)C(F)F)C2
• Canonical SMILES: O=C(c1ccn(n1)C(F)F)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C16H13ClF2N4O/c17-11-3-1-2-9-10-8-22(6-4-12(10)20-14(9)11)15(24)13-5-7-23(21-13)16(18)19/h1-3,5,7,16,20H,4,6,8H2
• InChIKey: GKQFAEUKBCTFFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-(difluoromethyl)-1H-pyrazole
• IUPAC传统名: 3-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-(difluoromethyl)pyrazole
• 别名: 6-chloro-2-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 14.427164
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1701746
• LogD (pH = 7.4): 3.1701748
• Log P: 3.1701748
• 摩尔折射率: 97.2715 cm^3
• 极化性: 32.790585 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: 2
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.13
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2