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

• ChemBase编号: 775541
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c12n(nc(c1)CNC(=O)N1CCCC1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(N1CCCC1)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C18H29N5O/c24-18(21-8-4-5-9-21)19-13-15-12-17-14-22(10-11-23(17)20-15)16-6-2-1-3-7-16/h12,16H,1-11,13-14H2,(H,19,24)
• InChIKey: CPXMXLCZQXBIFE-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)pyrrolidine-1-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)pyrrolidine-1-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.994164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7577837
• LogD (pH = 7.4): 0.9511854
• Log P: 1.4359404
• 摩尔折射率: 105.8329 cm^3
• 极化性: 36.361313 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.7
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3