2-(4-phenylpiperidin-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide

• ChemBase编号: 394163
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n12nc(cc1CNCC2)CNC(=O)CN1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C(CN1CCC(CC1)c1ccccc1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H27N5O/c26-20(22-13-18-12-19-14-21-8-11-25(19)23-18)15-24-9-6-17(7-10-24)16-4-2-1-3-5-16/h1-5,12,17,21H,6-11,13-15H2,(H,22,26)
• InChIKey: YCGUUWJCKYAMFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-phenylpiperidin-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• IUPAC传统名: 2-(4-phenylpiperidin-1-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}acetamide
• 别名: 2-(4-phenylpiperidin-1-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.829029
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.110849
• LogD (pH = 7.4): 0.15979706
• Log P: 0.8967055
• 摩尔折射率: 113.7275 cm^3
• 极化性: 39.628197 Å^3
• 极化表面积: 62.19 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: 2
• Log P: 0.41
• LOG S: -2.13
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5