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

• ChemBase编号: 639674
• 分子式: C18H25ClN6O
• 平均质量: 376.8837
• 单一同位素质量: 376.17783713
• SMILES: c12n(nc(c1)CNC(=O)Cn1ncc(c1)Cl)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(Cn1ncc(c1)Cl)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C18H25ClN6O/c19-14-9-21-24(11-14)13-18(26)20-10-15-8-17-12-23(6-7-25(17)22-15)16-4-2-1-3-5-16/h8-9,11,16H,1-7,10,12-13H2,(H,20,26)
• InChIKey: XSJISMFZMAPRDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-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-(4-chloropyrazol-1-yl)-N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• 别名: 2-(4-chloro-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: 12.613905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5709319
• LogD (pH = 7.4): 1.1380492
• Log P: 1.6228158
• 摩尔折射率: 123.0289 cm^3
• 极化性: 38.762924 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: 1.46
• LOG S: -3.19
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5