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

• ChemBase编号: 633749
• 分子式: C18H28N8O
• 平均质量: 372.46792
• 单一同位素质量: 372.23860756
• SMILES: c12n(nc(c1)CNC(=O)CCn1nnnc1C)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(CCn1nnnc1C)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C18H28N8O/c1-14-20-22-23-25(14)8-7-18(27)19-12-15-11-17-13-24(9-10-26(17)21-15)16-5-3-2-4-6-16/h11,16H,2-10,12-13H2,1H3,(H,19,27)
• InChIKey: IACYUIOFVHTHCG-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)-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propanamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-(5-methyl-1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.992206
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8632822
• LogD (pH = 7.4): -0.15430915
• Log P: 0.33045447
• 摩尔折射率: 125.9374 cm^3
• 极化性: 38.729126 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.84
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 6