methyl 1-methyl-4-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoyl)piperazine-2-carboxylate

• ChemBase编号: 838047
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: n12nc(cc1CNCC2)CCC(=O)N1CC(N(CC1)C)C(=O)OC
• Canonical SMILES: COC(=O)C1CN(CCN1C)C(=O)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H25N5O3/c1-19-7-8-20(11-14(19)16(23)24-2)15(22)4-3-12-9-13-10-17-5-6-21(13)18-12/h9,14,17H,3-8,10-11H2,1-2H3
• InChIKey: PBGKVPMJHWQVFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methyl-4-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoyl)piperazine-2-carboxylate
• IUPAC传统名: methyl 1-methyl-4-(3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoyl)piperazine-2-carboxylate
• 别名: methyl 1-methyl-4-[3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoyl]-2-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.206737
• LogD (pH = 7.4): -1.4521202
• Log P: -1.0124735
• 摩尔折射率: 99.8674 cm^3
• 极化性: 34.606464 Å^3
• 极化表面积: 79.7 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: 6
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.19
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5