1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(hydroxymethyl)piperidin-4-ol

• ChemBase编号: 369488
• 分子式: C14H17ClN4O3
• 平均质量: 324.76278
• 单一同位素质量: 324.0989181
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1nn2c(c1Cl)ncc(c2)C
• InChI: InChI=1S/C14H17ClN4O3/c1-9-6-16-12-10(15)11(17-19(12)7-9)13(21)18-4-2-14(22,8-20)3-5-18/h6-7,20,22H,2-5,8H2,1H3
• InChIKey: ZZPKJAOWFPAFJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(hydroxymethyl)piperidin-4-ol
• IUPAC传统名: 1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(hydroxymethyl)piperidin-4-ol
• 别名: 1-[(3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-4-(hydroxymethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806442
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.006007673
• LogD (pH = 7.4): 0.0060075615
• Log P: 0.0060077324
• 摩尔折射率: 92.0256 cm^3
• 极化性: 30.63428 Å^3
• 极化表面积: 90.96 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: 5
• 质子供体: 2
• Log P: -1.31
• LOG S: -1.76
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 2