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

• ChemBase编号: 542191
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1([nH]nc(c1C)CC)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C20H30N6O/c1-3-18-14(2)19(23-22-18)20(27)21-12-15-11-17-13-25(9-10-26(17)24-15)16-7-5-4-6-8-16/h11,16H,3-10,12-13H2,1-2H3,(H,21,27)(H,22,23)
• InChIKey: ZYXJMMTWAPPLAQ-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-ethyl-4-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-5-ethyl-4-methyl-2H-pyrazole-3-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.793858
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1461737
• LogD (pH = 7.4): 1.8552438
• Log P: 2.3400233
• 摩尔折射率: 118.3168 cm^3
• 极化性: 40.15199 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.23
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5