5,7-dimethyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 572500
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c12n(ncc1C(=O)NCCN1CCC(CC1)c1ccccc1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-16-14-17(2)27-21(25-16)20(15-24-27)22(28)23-10-13-26-11-8-19(9-12-26)18-6-4-3-5-7-18/h3-7,14-15,19H,8-13H2,1-2H3,(H,23,28)
• InChIKey: GAFJEMBVKJSRRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 5,7-dimethyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 5,7-dimethyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.807192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22547713
• LogD (pH = 7.4): 1.5472051
• Log P: 2.3480542
• 摩尔折射率: 122.2946 cm^3
• 极化性: 41.961205 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.49
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5