1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-methyl-3-phenylpiperidine

• ChemBase编号: 822361
• 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(c2ccccc2)(CCC1)C
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C20H21ClN4O/c1-14-11-22-18-16(21)17(23-25(18)12-14)19(26)24-10-6-9-20(2,13-24)15-7-4-3-5-8-15/h3-5,7-8,11-12H,6,9-10,13H2,1-2H3
• InChIKey: XOWVFUMRHJIHGJ-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-methyl-3-phenylpiperidine
• IUPAC传统名: 1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-methyl-3-phenylpiperidine
• 别名: 3-chloro-6-methyl-2-[(3-methyl-3-phenylpiperidin-1-yl)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): 4.181425
• LogD (pH = 7.4): 4.181425
• Log P: 4.181425
• 摩尔折射率: 113.2261 cm^3
• 极化性: 38.844383 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: 2.85
• LOG S: -5.95
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2