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

• ChemBase编号: 643145
• 分子式: C16H24N8O
• 平均质量: 344.41476
• 单一同位素质量: 344.20730743
• SMILES: c12n(nc(c1)CNC(=O)Cn1nnnc1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(Cn1cnnn1)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C16H24N8O/c25-16(11-23-12-18-20-21-23)17-9-13-8-15-10-22(6-7-24(15)19-13)14-4-2-1-3-5-14/h8,12,14H,1-7,9-11H2,(H,17,25)
• InChIKey: FVASDGBSUDKIBZ-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)-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-(1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.103337
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2233589
• LogD (pH = 7.4): -0.51438737
• Log P: -0.02962299
• 摩尔折射率: 116.7973 cm^3
• 极化性: 35.140003 Å^3
• 极化表面积: 93.76 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: 6
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.81
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 5