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

• ChemBase编号: 607316
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(nn(c(c1)C)CC)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C20H30N6O/c1-3-25-15(2)11-19(23-25)20(27)21-13-16-12-18-14-24(9-10-26(18)22-16)17-7-5-4-6-8-17/h11-12,17H,3-10,13-14H2,1-2H3,(H,21,27)
• InChIKey: JSYWQKNVHNRSKP-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)-1-ethyl-5-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-ethyl-5-methylpyrazole-3-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-ethyl-5-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.056537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0531464
• LogD (pH = 7.4): 1.655829
• Log P: 2.1405904
• 摩尔折射率: 128.922 cm^3
• 极化性: 40.15221 Å^3
• 极化表面积: 67.98 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: 1
• Log P: 1.27
• LOG S: -2.99
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5