4-(3-cyclopropyl-5-{7-methylpyrazolo[1,5-a]pyrimidin-6-yl}-1H-1,2,4-triazol-1-yl)-3-methylpyridine

• ChemBase编号: 384014
• 分子式: C18H17N7
• 平均质量: 331.37448
• 单一同位素质量: 331.15454358
• SMILES: c1(n(nc(n1)C1CC1)c1c(cncc1)C)c1c(n2c(nc1)ccn2)C
• Canonical SMILES: Cc1cnccc1n1nc(nc1c1cnc2n(c1C)ncc2)C1CC1
• InChI: InChI=1S/C18H17N7/c1-11-9-19-7-5-15(11)25-18(22-17(23-25)13-3-4-13)14-10-20-16-6-8-21-24(16)12(14)2/h5-10,13H,3-4H2,1-2H3
• InChIKey: YUWWUGCVWJTVCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-cyclopropyl-5-{7-methylpyrazolo[1,5-a]pyrimidin-6-yl}-1H-1,2,4-triazol-1-yl)-3-methylpyridine
• IUPAC传统名: 4-(3-cyclopropyl-5-{7-methylpyrazolo[1,5-a]pyrimidin-6-yl}-1,2,4-triazol-1-yl)-3-methylpyridine
• 别名: 6-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-7-methylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8067163
• LogD (pH = 7.4): 2.3776124
• Log P: 2.7973735
• 摩尔折射率: 116.4686 cm^3
• 极化性: 36.199005 Å^3
• 极化表面积: 73.79 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: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.88
• 极化表面积: 73.79 Å^2
• 可自由旋转的化学键: 3