1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase编号: 719125
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n12c(cc(nc1ccn2)C)N1CCC(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1cc(C)nc2n1ncc2)NCCc1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-16-15-20(26-19(24-16)8-12-23-26)25-13-9-18(10-14-25)21(27)22-11-7-17-5-3-2-4-6-17/h2-6,8,12,15,18H,7,9-11,13-14H2,1H3,(H,22,27)
• InChIKey: WGSWMZXUHYRDRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-N-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-N-(2-phenylethyl)piperidine-4-carboxamide
• 别名: 1-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-phenylethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.522112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.484607
• LogD (pH = 7.4): 2.4846554
• Log P: 2.484656
• 摩尔折射率: 116.5154 cm^3
• 极化性: 40.089985 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: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.74
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5