N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 358646
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c12n(nc(c1)CNC(=O)c1cc3c(OCO3)cc1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H26N4O3/c26-21(15-6-7-19-20(10-15)28-14-27-19)22-12-16-11-18-13-24(8-9-25(18)23-16)17-4-2-1-3-5-17/h6-7,10-11,17H,1-5,8-9,12-14H2,(H,22,26)
• InChIKey: YDGWQVWJMKIVSD-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)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.413918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.20001094
• LogD (pH = 7.4): 1.9089828
• Log P: 2.3937442
• 摩尔折射率: 116.2592 cm^3
• 极化性: 40.440178 Å^3
• 极化表面积: 68.62 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: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.65
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4