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

• ChemBase编号: 485569
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c12n(nc(c1)CNC(=O)c1c3c(ccc1)cccc3)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1cccc2c1cccc2)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C24H28N4O/c29-24(23-12-6-8-18-7-4-5-11-22(18)23)25-16-19-15-21-17-27(13-14-28(21)26-19)20-9-2-1-3-10-20/h4-8,11-12,15,20H,1-3,9-10,13-14,16-17H2,(H,25,29)
• InChIKey: ZKOKISYBAMQNTB-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)naphthalene-1-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)naphthalene-1-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-naphthamide

理论计算性质

JChem

• Acid pKa: 15.190517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5662543
• LogD (pH = 7.4): 3.275226
• Log P: 3.7599876
• 摩尔折射率: 126.9425 cm^3
• 极化性: 45.499466 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.24
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4