5-[3,5-dimethyl-1-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-4-yl]-8-methoxy-2-methylquinoline

• ChemBase编号: 600591
• 分子式: C17H17N7O
• 平均质量: 335.36318
• 单一同位素质量: 335.1494582
• SMILES: n1(c2nnn[nH]2)nc(c(c1C)c1c2c(nc(cc2)C)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1c(C)nn(c1C)c1[nH]nnn1
• InChI: InChI=1S/C17H17N7O/c1-9-5-6-13-12(7-8-14(25-4)16(13)18-9)15-10(2)21-24(11(15)3)17-19-22-23-20-17/h5-8H,1-4H3,(H,19,20,22,23)
• InChIKey: QYMOHASPCLHXKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3,5-dimethyl-1-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-4-yl]-8-methoxy-2-methylquinoline
• IUPAC传统名: 5-[3,5-dimethyl-1-(1H-1,2,3,4-tetrazol-5-yl)pyrazol-4-yl]-8-methoxy-2-methylquinoline
• 别名: 5-[3,5-dimethyl-1-(1H-tetrazol-5-yl)-1H-pyrazol-4-yl]-8-methoxy-2-methylquinoline

理论计算性质

JChem

• Acid pKa: 5.8287587
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8608205
• LogD (pH = 7.4): 0.7646523
• Log P: 2.1086144
• 摩尔折射率: 96.007 cm^3
• 极化性: 37.177563 Å^3
• 极化表面积: 94.4 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: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.91
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 3