1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-(3-methylphenyl)piperidine

• ChemBase编号: 563437
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1CC(c2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)c1nn2c(c1Cl)ncc(c2)C
• InChI: InChI=1S/C20H21ClN4O/c1-13-5-3-6-15(9-13)16-7-4-8-24(12-16)20(26)18-17(21)19-22-10-14(2)11-25(19)23-18/h3,5-6,9-11,16H,4,7-8,12H2,1-2H3
• InChIKey: AYAIOCBYOYGTMY-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}-3-(3-methylphenyl)piperidine
• IUPAC传统名: 1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-(3-methylphenyl)piperidine
• 别名: 3-chloro-6-methyl-2-{[3-(3-methylphenyl)-1-piperidinyl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.316846
• LogD (pH = 7.4): 4.316846
• Log P: 4.316846
• 摩尔折射率: 113.8692 cm^3
• 极化性: 38.76866 Å^3
• 极化表面积: 50.5 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: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.25
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2