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

• ChemBase编号: 462613
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n1n(c(c(c1C)CCNC(=O)CCc1nn2c(c1)CNCC2)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)CCc1cc2n(n1)CCNC2)C
• InChI: InChI=1S/C18H28N6O/c1-4-23-14(3)17(13(2)21-23)7-8-20-18(25)6-5-15-11-16-12-19-9-10-24(16)22-15/h11,19H,4-10,12H2,1-3H3,(H,20,25)
• InChIKey: ZFIWNFIVNIZXRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.569842
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9050379
• LogD (pH = 7.4): -0.22891155
• Log P: 0.20963109
• 摩尔折射率: 121.0824 cm^3
• 极化性: 37.323925 Å^3
• 极化表面积: 76.77 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: 4
• 质子供体: 2
• Log P: -0.26
• LOG S: -2.8
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 7