1-{5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-4-(oxolan-2-ylmethyl)piperazine

• ChemBase编号: 746162
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)N1CCN(CC2OCCC2)CC1
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)N1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C17H27N5O2/c1-19-4-9-22-14(12-19)11-16(18-22)17(23)21-7-5-20(6-8-21)13-15-3-2-10-24-15/h11,15H,2-10,12-13H2,1H3
• InChIKey: BNXKADTZHTXIGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-4-(oxolan-2-ylmethyl)piperazine
• IUPAC传统名: 1-{5-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-4-(oxolan-2-ylmethyl)piperazine
• 别名: 5-methyl-2-{[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-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): -1.6706337
• LogD (pH = 7.4): -0.049500894
• Log P: 0.04053018
• 摩尔折射率: 104.2172 cm^3
• 极化性: 35.415413 Å^3
• 极化表面积: 53.84 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: 5
• 质子供体: 0
• Log P: 0.12
• LOG S: -3.04
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 3