1-[2-(1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidin-4-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 821554
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c12c(cnn1cccn2)CN1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)Cc1cnn2c1nccc2
• InChI: InChI=1S/C18H25N5O/c24-17-3-1-8-22(17)12-6-15-4-10-21(11-5-15)14-16-13-20-23-9-2-7-19-18(16)23/h2,7,9,13,15H,1,3-6,8,10-12,14H2
• InChIKey: OQQIBESCEHKKFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidin-4-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidin-4-yl)ethyl]pyrrolidin-2-one
• 别名: 1-{2-[1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperidin-4-yl]ethyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8443829
• LogD (pH = 7.4): -0.07471244
• Log P: 0.9022885
• 摩尔折射率: 104.4299 cm^3
• 极化性: 35.76091 Å^3
• 极化表面积: 53.74 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: 0
• Log P: 1.42
• LOG S: -2.8
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5