3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-1-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 503784
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N1CC(c3c(cn[nH]3)CC)CCC1)C)ncn2
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C20H27N7O/c1-4-15-10-22-25-19(15)16-6-5-9-26(11-16)18(28)8-7-17-13(2)24-20-21-12-23-27(20)14(17)3/h10,12,16H,4-9,11H2,1-3H3,(H,22,25)
• InChIKey: VRFTZFCGLMRNNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-1-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-1-[3-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]propan-1-one
• 别名: 6-{3-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl}-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 15.256262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6830399
• LogD (pH = 7.4): 1.6831762
• Log P: 1.683178
• 摩尔折射率: 120.8412 cm^3
• 极化性: 40.280357 Å^3
• 极化表面积: 92.07 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: 1.62
• LOG S: -3.37
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 5