5-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl}-1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazole

• ChemBase编号: 574100
• 分子式: C18H15ClN6
• 平均质量: 350.8049
• 单一同位素质量: 350.10467219
• SMILES: c1(c2n(C3Cc4c(C3)cccc4)ncn2)c(c2n(n1)cc(cn2)C)Cl
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)c1ncnn1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H15ClN6/c1-11-8-20-17-15(19)16(23-24(17)9-11)18-21-10-22-25(18)14-6-12-4-2-3-5-13(12)7-14/h2-5,8-10,14H,6-7H2,1H3
• InChIKey: RXCZLOUYNFMPKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl}-1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 5-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl}-1-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazole
• 别名: 3-chloro-2-[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]-6-methylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0351863
• LogD (pH = 7.4): 4.0351896
• Log P: 4.0351896
• 摩尔折射率: 128.7741 cm^3
• 极化性: 36.45247 Å^3
• 极化表面积: 60.9 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: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.7
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 2