1-cyclopentyl-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-2-one

• ChemBase编号: 400025
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: n1n2c(cc1CN1CC(=O)N(CC1)C1CCCC1)CNCC2
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H25N5O/c22-16-12-19(7-8-20(16)14-3-1-2-4-14)11-13-9-15-10-17-5-6-21(15)18-13/h9,14,17H,1-8,10-12H2
• InChIKey: BJMFHSSAQDISKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazin-2-one
• 别名: 1-cyclopentyl-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1238592
• LogD (pH = 7.4): -0.39526668
• Log P: 0.03236929
• 摩尔折射率: 96.2828 cm^3
• 极化性: 33.06926 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.23
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3