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

• ChemBase编号: 547556
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H26N6O/c25-17(21-14-4-2-1-3-5-14)6-9-23-10-8-20-18(23)16-12-15-13-19-7-11-24(15)22-16/h8,10,12,14,19H,1-7,9,11,13H2,(H,21,25)
• InChIKey: HNVWVJINPIIOHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.494043
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2266068
• LogD (pH = 7.4): 0.5864681
• Log P: 1.1547575
• 摩尔折射率: 117.2161 cm^3
• 极化性: 37.520355 Å^3
• 极化表面积: 76.77 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: 4
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.57
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5