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

• ChemBase编号: 716827
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1CCC(c2cc(O)ccc2)CC1
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)N1CCC(CC1)c1cccc(c1)O
• InChI: InChI=1S/C19H19ClN4O2/c1-12-10-21-18-16(20)17(22-24(18)11-12)19(26)23-7-5-13(6-8-23)14-3-2-4-15(25)9-14/h2-4,9-11,13,25H,5-8H2,1H3
• InChIKey: ICROVNTYIAYZRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.454668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4218574
• LogD (pH = 7.4): 3.4181151
• Log P: 3.4219053
• 摩尔折射率: 110.8859 cm^3
• 极化性: 37.635845 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: 1.55
• LOG S: -2.65
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 2