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

• ChemBase编号: 644326
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCN(C2)C(=O)CCc1c([nH]nc1C)C
• Canonical SMILES: O=C(NC1CC1)CCc1cc2n(n1)CCN(C2)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H28N6O2/c1-13-18(14(2)23-22-13)6-8-20(28)25-9-10-26-17(12-25)11-16(24-26)5-7-19(27)21-15-3-4-15/h11,15H,3-10,12H2,1-2H3,(H,21,27)(H,22,23)
• InChIKey: PPMJIRDGJMCGFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.887638
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.06695347
• LogD (pH = 7.4): 0.07038411
• Log P: 0.07042803
• 摩尔折射率: 117.8502 cm^3
• 极化性: 40.14889 Å^3
• 极化表面积: 95.91 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: -0.27
• LOG S: -3.08
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 7