2-[3-(4-chlorophenyl)-5-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 716986
• 分子式: C17H19ClN6O
• 平均质量: 358.82536
• 单一同位素质量: 358.13088694
• SMILES: c1(c2c3c([nH]n2)CCN(C3)C)nc(nn1CCO)c1ccc(cc1)Cl
• Canonical SMILES: OCCn1nc(nc1c1n[nH]c2c1CN(C)CC2)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H19ClN6O/c1-23-7-6-14-13(10-23)15(21-20-14)17-19-16(22-24(17)8-9-25)11-2-4-12(18)5-3-11/h2-5,25H,6-10H2,1H3,(H,20,21)
• InChIKey: IXXYMUVQCPJEQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-chlorophenyl)-5-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-(4-chlorophenyl)-5-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-1,2,4-triazol-1-yl]ethanol
• 别名: 2-[3-(4-chlorophenyl)-5-(5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 12.307139
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.87387013
• LogD (pH = 7.4): 0.8401356
• Log P: 2.2845862
• 摩尔折射率: 130.9009 cm^3
• 极化性: 37.79513 Å^3
• 极化表面积: 82.86 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: 5
• 质子供体: 2
• Log P: 1.91
• LOG S: -2.44
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 4