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

• ChemBase编号: 593099
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c12n(nc(n1)CC(=O)N1CCC(c3n[nH]cc3C)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nc(n2)CC(=O)N1CCC(CC1)c1n[nH]cc1C
• InChI: InChI=1S/C18H23N7O/c1-11-10-19-22-17(11)14-4-6-24(7-5-14)16(26)9-15-21-18-20-12(2)8-13(3)25(18)23-15/h8,10,14H,4-7,9H2,1-3H3,(H,19,22)
• InChIKey: USZGCKSXIIHYIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.700509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9966426
• LogD (pH = 7.4): 1.9967252
• Log P: 1.9967263
• 摩尔折射率: 111.0465 cm^3
• 极化性: 36.610226 Å^3
• 极化表面积: 92.07 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: 1
• Log P: 1.25
• LOG S: -2.84
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 3