2-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazol-4-yl}-8-methoxyquinoline

• ChemBase编号: 729007
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(nnn(c1)CCc1c([nH]nc1C)C)c1nc2c(OC)cccc2cc1
• Canonical SMILES: COc1cccc2c1nc(cc2)c1nnn(c1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H20N6O/c1-12-15(13(2)22-21-12)9-10-25-11-17(23-24-25)16-8-7-14-5-4-6-18(26-3)19(14)20-16/h4-8,11H,9-10H2,1-3H3,(H,21,22)
• InChIKey: RKJYAHGXYFZZTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazol-4-yl}-8-methoxyquinoline
• IUPAC传统名: 2-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,3-triazol-4-yl}-8-methoxyquinoline
• 别名: 2-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazol-4-yl}-8-methoxyquinoline

理论计算性质

JChem

• Acid pKa: 16.175753
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0837653
• LogD (pH = 7.4): 3.0873435
• Log P: 3.0873892
• 摩尔折射率: 110.8913 cm^3
• 极化性: 39.82624 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.67
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5