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

• ChemBase编号: 587467
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(nn2c(c1)CNCC2)C(=O)N1CCN(C(=O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H23N5O3/c1-27-16-4-2-14(3-5-16)18(25)22-8-10-23(11-9-22)19(26)17-12-15-13-20-6-7-24(15)21-17/h2-5,12,20H,6-11,13H2,1H3
• InChIKey: SPAHXHGLNBJVGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxybenzoyl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperazine
• IUPAC传统名: 1-(4-methoxybenzoyl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}piperazine
• 别名: 2-{[4-(4-methoxybenzoyl)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: 1
• LogD (pH = 5.5): -1.5462279
• LogD (pH = 7.4): -0.055003062
• Log P: 0.16229072
• 摩尔折射率: 112.0727 cm^3
• 极化性: 37.84225 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 0.11
• LOG S: -3.3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3