N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-4-methylpiperazine-1-carboxamide

• ChemBase编号: 732043
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: c12n(nc(c1)CNC(=O)N1CCN(CC1)C)CCN(C2)C1CCCCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H32N6O/c1-22-7-9-23(10-8-22)19(26)20-14-16-13-18-15-24(11-12-25(18)21-16)17-5-3-2-4-6-17/h13,17H,2-12,14-15H2,1H3,(H,20,26)
• InChIKey: YYZRYNVIJOBEIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-4-methylpiperazine-1-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-4-methylpiperazine-1-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-4-methylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.038211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8461583
• LogD (pH = 7.4): 0.24084085
• Log P: 0.8772625
• 摩尔折射率: 114.342 cm^3
• 极化性: 39.72907 Å^3
• 极化表面积: 56.64 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: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.44
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 3