1-methyl-4-[5-(2-methyloxolane-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]piperazine

• ChemBase编号: 712327
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: c1(nn2c(c1)CN(C(=O)C1(OCCC1)C)CC2)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1nn2c(c1)CN(CC2)C(=O)C1(C)CCCO1
• InChI: InChI=1S/C18H27N5O3/c1-18(4-3-11-26-18)17(25)22-9-10-23-14(13-22)12-15(19-23)16(24)21-7-5-20(2)6-8-21/h12H,3-11,13H2,1-2H3
• InChIKey: OKFWYSMTXIYPRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[5-(2-methyloxolane-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]piperazine
• IUPAC传统名: 1-methyl-4-[5-(2-methyloxolane-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl]piperazine
• 别名: 2-[(4-methylpiperazin-1-yl)carbonyl]-5-[(2-methyltetrahydrofuran-2-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4517448
• LogD (pH = 7.4): -0.3456943
• Log P: -0.27476642
• 摩尔折射率: 108.6867 cm^3
• 极化性: 37.056835 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.04
• LOG S: -3.18
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 2