4-(4-fluorophenyl)-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-4-ol

• ChemBase编号: 741325
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CCC(CC1)(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C19H19FN4O2/c1-13-16(12-21-17-6-9-22-24(13)17)18(25)23-10-7-19(26,8-11-23)14-2-4-15(20)5-3-14/h2-6,9,12,26H,7-8,10-11H2,1H3
• InChIKey: NNUGJVYFXWVHKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-4-ol
• IUPAC传统名: 4-(4-fluorophenyl)-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-4-ol
• 别名: 4-(4-fluorophenyl)-1-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.96663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2594914
• LogD (pH = 7.4): 1.2595291
• Log P: 1.2595297
• 摩尔折射率: 106.238 cm^3
• 极化性: 35.38504 Å^3
• 极化表面积: 70.73 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: 1.07
• LOG S: -2.7
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 2