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

• ChemBase编号: 437486
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C(c1nn2c(c1)nccc2)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c26-20(18-15-19-21-9-4-11-25(19)23-18)22-10-14-24-12-7-17(8-13-24)16-5-2-1-3-6-16/h1-6,9,11,15,17H,7-8,10,12-14H2,(H,22,26)
• InChIKey: DLWRCLRLNJAXQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.905826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.011287936
• LogD (pH = 7.4): 1.745892
• Log P: 2.402973
• 摩尔折射率: 112.1814 cm^3
• 极化性: 38.43395 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: 0.91
• LOG S: -2.52
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5