1-cyclohexyl-5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}-3-(2-methoxyethyl)-1H-1,2,4-triazole

• ChemBase编号: 650375
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(c2nn3c(c2)nc(cc3C)C)n(nc(n1)CCOC)C1CCCCC1
• Canonical SMILES: COCCc1nn(c(n1)c1nn2c(c1)nc(cc2C)C)C1CCCCC1
• InChI: InChI=1S/C19H26N6O/c1-13-11-14(2)24-18(20-13)12-16(22-24)19-21-17(9-10-26-3)23-25(19)15-7-5-4-6-8-15/h11-12,15H,4-10H2,1-3H3
• InChIKey: NQVDPXIOINDPHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}-3-(2-methoxyethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-cyclohexyl-5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}-3-(2-methoxyethyl)-1,2,4-triazole
• 别名: 2-[1-cyclohexyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-5,7-dimethylpyrazolo[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): 3.4101
• LogD (pH = 7.4): 3.4101136
• Log P: 3.4101138
• 摩尔折射率: 133.1133 cm^3
• 极化性: 38.503246 Å^3
• 极化表面积: 70.13 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: 0
• Log P: 2.92
• LOG S: -4.28
• 极化表面积: 70.13 Å^2
• 可自由旋转的化学键: 5