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

• ChemBase编号: 667575
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c12n(nc(c1)CNC(=O)c1c(n[nH]c1)CCC)CCN(C2)C1CCCCC1
• Canonical SMILES: CCCc1n[nH]cc1C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C20H30N6O/c1-2-6-19-18(13-22-23-19)20(27)21-12-15-11-17-14-25(9-10-26(17)24-15)16-7-4-3-5-8-16/h11,13,16H,2-10,12,14H2,1H3,(H,21,27)(H,22,23)
• InChIKey: HPRKAGNVPYBBJJ-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)-3-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3-propyl-1H-pyrazole-4-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.576006
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.15728499
• LogD (pH = 7.4): 1.8662939
• Log P: 2.3511693
• 摩尔折射率: 117.9991 cm^3
• 极化性: 40.226524 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -4.1
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6