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

• ChemBase编号: 859717
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c12n(nc(c1)CCC(=O)NC(C)C)CCN(C(=O)C(Cn1nccc1)C)C2
• Canonical SMILES: CC(NC(=O)CCc1nn2c(c1)CN(CC2)C(=O)C(Cn1cccn1)C)C
• InChI: InChI=1S/C19H28N6O2/c1-14(2)21-18(26)6-5-16-11-17-13-23(9-10-25(17)22-16)19(27)15(3)12-24-8-4-7-20-24/h4,7-8,11,14-15H,5-6,9-10,12-13H2,1-3H3,(H,21,26)
• InChIKey: YGZVYXRJTOGDNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.319149
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34647435
• LogD (pH = 7.4): 0.34665412
• Log P: 0.3466564
• 摩尔折射率: 124.7311 cm^3
• 极化性: 39.18947 Å^3
• 极化表面积: 85.05 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: 1
• Log P: -0.4
• LOG S: -2.88
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 7