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

• ChemBase编号: 675335
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 372.17168912
• SMILES: c12n(nc(c1)CNC(=O)c1cc(Cl)ccc1)CCN(C2)C1CCCCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C20H25ClN4O/c21-16-6-4-5-15(11-16)20(26)22-13-17-12-19-14-24(9-10-25(19)23-17)18-7-2-1-3-8-18/h4-6,11-12,18H,1-3,7-10,13-14H2,(H,22,26)
• InChIKey: OVBVUMDYGATEPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1808221
• LogD (pH = 7.4): 2.8897939
• Log P: 3.3745553
• 摩尔折射率: 115.2971 cm^3
• 极化性: 39.83038 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.365868

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.8
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4