2-methyl-1-(propan-2-yl)-4-{[5-(1H-1,2,4-triazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperazine

• ChemBase编号: 826296
• 分子式: C18H28N8O
• 平均质量: 372.46792
• 单一同位素质量: 372.23860756
• SMILES: c12n(nc(c1)CN1CC(N(CC1)C(C)C)C)CCN(C(=O)c1ncn[nH]1)C2
• Canonical SMILES: CC(N1CCN(CC1C)Cc1nn2c(c1)CN(CC2)C(=O)c1ncn[nH]1)C
• InChI: InChI=1S/C18H28N8O/c1-13(2)25-6-4-23(9-14(25)3)10-15-8-16-11-24(5-7-26(16)22-15)18(27)17-19-12-20-21-17/h8,12-14H,4-7,9-11H2,1-3H3,(H,19,20,21)
• InChIKey: SVCTUNPAMFFSNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(propan-2-yl)-4-{[5-(1H-1,2,4-triazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperazine
• IUPAC传统名: 1-isopropyl-2-methyl-4-{[5-(2H-1,2,4-triazole-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}piperazine
• 别名: 2-[(4-isopropyl-3-methyl-1-piperazinyl)methyl]-5-(1H-1,2,4-triazol-5-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 1.8236254
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3663406
• LogD (pH = 7.4): -1.672956
• Log P: -1.7176193
• 摩尔折射率: 116.3498 cm^3
• 极化性: 39.217834 Å^3
• 极化表面积: 86.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.95
• LOG S: -1.56
• 极化表面积: 86.18 Å^2
• 可自由旋转的化学键: 4