2-methyl-3-[5-(propane-1-sulfonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)pyridine

• ChemBase编号: 549490
• 分子式: C16H19F3N4O2S
• 平均质量: 388.4078696
• 单一同位素质量: 388.11808153
• SMILES: c12c(n[nH]c1CCN(S(=O)(=O)CCC)C2)c1c(nc(C(F)(F)F)cc1)C
• Canonical SMILES: CCCS(=O)(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(nc1C)C(F)(F)F
• InChI: InChI=1S/C16H19F3N4O2S/c1-3-8-26(24,25)23-7-6-13-12(9-23)15(22-21-13)11-4-5-14(16(17,18)19)20-10(11)2/h4-5H,3,6-9H2,1-2H3,(H,21,22)
• InChIKey: NVZJYJJMHMSKIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[5-(propane-1-sulfonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)pyridine
• IUPAC传统名: 2-methyl-3-[5-(propane-1-sulfonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-6-(trifluoromethyl)pyridine
• 别名: 3-[2-methyl-6-(trifluoromethyl)pyridin-3-yl]-5-(propylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.977296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9138558
• LogD (pH = 7.4): 1.9139385
• Log P: 1.9139397
• 摩尔折射率: 91.6547 cm^3
• 极化性: 35.69913 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.81
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3