1-(4-methylpiperazin-1-yl)-3-[5-(pyridin-4-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propan-1-one

• ChemBase编号: 337201
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n12c(cc(n1)CCC(=O)N1CCN(CC1)C)CN(CC2)Cc1ccncc1
• Canonical SMILES: CN1CCN(CC1)C(=O)CCc1nn2c(c1)CN(CC2)Cc1ccncc1
• InChI: InChI=1S/C20H28N6O/c1-23-8-11-25(12-9-23)20(27)3-2-18-14-19-16-24(10-13-26(19)22-18)15-17-4-6-21-7-5-17/h4-7,14H,2-3,8-13,15-16H2,1H3
• InChIKey: LDABWZHMQBTAJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpiperazin-1-yl)-3-[5-(pyridin-4-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propan-1-one
• IUPAC传统名: 1-(4-methylpiperazin-1-yl)-3-[5-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propan-1-one
• 别名: 2-[3-(4-methyl-1-piperazinyl)-3-oxopropyl]-5-(4-pyridinylmethyl)-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): -3.1592886
• LogD (pH = 7.4): -0.30283666
• Log P: 0.041541524
• 摩尔折射率: 117.0188 cm^3
• 极化性: 40.645897 Å^3
• 极化表面积: 57.5 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: 5
• 质子供体: 0
• Log P: -0.66
• LOG S: -1.33
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5