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

• ChemBase编号: 830599
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c12n(nc(c1)CNC(=O)CCCn1ncnc1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CC2)C1CCCCC1)CCCn1cncn1
• InChI: InChI=1S/C19H29N7O/c27-19(7-4-8-25-15-20-14-22-25)21-12-16-11-18-13-24(9-10-26(18)23-16)17-5-2-1-3-6-17/h11,14-15,17H,1-10,12-13H2,(H,21,27)
• InChIKey: ONUDLXNPYAAELR-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)-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.114496
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3360558
• LogD (pH = 7.4): 0.3731589
• Log P: 0.8579255
• 摩尔折射率: 126.8526 cm^3
• 极化性: 39.645973 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.23
• LOG S: -3.02
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 7