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

• ChemBase编号: 666430
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(c2n(nc1)cccn2)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: O=C(c1cnn2c1nccc2)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C20H25N7O/c28-20(18-13-23-27-8-4-7-21-19(18)27)22-12-15-11-17-14-25(9-10-26(17)24-15)16-5-2-1-3-6-16/h4,7-8,11,13,16H,1-3,5-6,9-10,12,14H2,(H,22,28)
• InChIKey: PYYDERSOUXWFGT-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)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.596233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7434989
• LogD (pH = 7.4): 0.96547383
• Log P: 1.4502375
• 摩尔折射率: 128.2079 cm^3
• 极化性: 40.0465 Å^3
• 极化表面积: 80.35 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: 1.77
• LOG S: -3.48
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 4