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

• ChemBase编号: 828096
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c12n(nc(c1)CNC(=O)c1cc3nc[nH]c3cc1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H26N6O/c28-21(15-6-7-19-20(10-15)24-14-23-19)22-12-16-11-18-13-26(8-9-27(18)25-16)17-4-2-1-3-5-17/h6-7,10-11,14,17H,1-5,8-9,12-13H2,(H,22,28)(H,23,24)
• InChIKey: GKVYHPALWFGDLD-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)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.756477
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.23434229
• LogD (pH = 7.4): 1.5705736
• Log P: 2.056769
• 摩尔折射率: 119.4028 cm^3
• 极化性: 42.279266 Å^3
• 极化表面积: 78.84 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: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.41
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4