8-[5-(3-cyclopropyl-1H-pyrazol-5-yl)-3-methyl-1H-1,2,4-triazol-1-yl]quinoline

• ChemBase编号: 636602
• 分子式: C18H16N6
• 平均质量: 316.35984
• 单一同位素质量: 316.14364454
• SMILES: c1(n(nc(n1)C)c1c2ncccc2ccc1)c1cc(n[nH]1)C1CC1
• Canonical SMILES: Cc1nn(c(n1)c1[nH]nc(c1)C1CC1)c1cccc2c1nccc2
• InChI: InChI=1S/C18H16N6/c1-11-20-18(15-10-14(21-22-15)12-7-8-12)24(23-11)16-6-2-4-13-5-3-9-19-17(13)16/h2-6,9-10,12H,7-8H2,1H3,(H,21,22)
• InChIKey: YUBYGSHOXFQFHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-(3-cyclopropyl-1H-pyrazol-5-yl)-3-methyl-1H-1,2,4-triazol-1-yl]quinoline
• IUPAC传统名: 8-[5-(5-cyclopropyl-2H-pyrazol-3-yl)-3-methyl-1,2,4-triazol-1-yl]quinoline
• 别名: 8-[5-(3-cyclopropyl-1H-pyrazol-5-yl)-3-methyl-1H-1,2,4-triazol-1-yl]quinoline

理论计算性质

JChem

• Acid pKa: 9.836175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1385794
• LogD (pH = 7.4): 3.13941
• Log P: 3.1409833
• 摩尔折射率: 102.7967 cm^3
• 极化性: 36.735855 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.22
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3