4-(pyridin-3-yl)-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-ol

• ChemBase编号: 569395
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(CC1)(c1cnccc1)O)C
• Canonical SMILES: Cc1cc(N2CCC(CC2)(O)c2cccnc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H23N5O/c1-13-11-17(24-18(21-13)14(2)15(3)22-24)23-9-6-19(25,7-10-23)16-5-4-8-20-12-16/h4-5,8,11-12,25H,6-7,9-10H2,1-3H3
• InChIKey: YYKUVBLXMFCHFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-3-yl)-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-ol
• IUPAC传统名: 4-(pyridin-3-yl)-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-ol
• 别名: 4-(3-pyridinyl)-1-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.785709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3202957
• LogD (pH = 7.4): 1.3743526
• Log P: 1.3750982
• 摩尔折射率: 107.7493 cm^3
• 极化性: 36.596466 Å^3
• 极化表面积: 66.55 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: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.07
• 极化表面积: 66.55 Å^2
• 可自由旋转的化学键: 2