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

• ChemBase编号: 762545
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(cc(n1)C)N)CC(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: O=C(Cn1nc(cc1N)C)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H29N7O/c1-14-9-18(20)26(22-14)13-19(27)21-11-15-10-17-12-24(7-8-25(17)23-15)16-5-3-2-4-6-16/h9-10,16H,2-8,11-13,20H2,1H3,(H,21,27)
• InChIKey: CCYDVYYBIDZSNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• 别名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.362053
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8060818
• LogD (pH = 7.4): -0.07455279
• Log P: 0.4105064
• 摩尔折射率: 126.7693 cm^3
• 极化性: 39.73882 Å^3
• 极化表面积: 94.0 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: 0.36
• LOG S: -2.22
• 极化表面积: 94.0 Å^2
• 可自由旋转的化学键: 5