1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(oxolane-2-carbonyl)piperazine

• ChemBase编号: 737476
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(C(=O)C2OCCC2)CC1)CC
• Canonical SMILES: CCc1cc(N2CCN(CC2)C(=O)C2CCCO2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H27N5O2/c1-4-15-12-17(24-18(20-15)13(2)14(3)21-24)22-7-9-23(10-8-22)19(25)16-6-5-11-26-16/h12,16H,4-11H2,1-3H3
• InChIKey: SGZQYRHIGNRJDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(oxolane-2-carbonyl)piperazine
• IUPAC传统名: 1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(oxolane-2-carbonyl)piperazine
• 别名: 5-ethyl-2,3-dimethyl-7-[4-(tetrahydro-2-furanylcarbonyl)-1-piperazinyl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.929216
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8443365
• LogD (pH = 7.4): 1.8446472
• Log P: 1.8446512
• 摩尔折射率: 110.3676 cm^3
• 极化性: 37.689976 Å^3
• 极化表面积: 62.97 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: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.76
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3