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

• ChemBase编号: 729416
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: C(=O)(C(=O)N1Cc2n(nc(c2)CCC(=O)NC2CC2)CC1)c1n(ccc1)C
• Canonical SMILES: O=C(NC1CC1)CCc1cc2n(n1)CCN(C2)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C19H23N5O3/c1-22-8-2-3-16(22)18(26)19(27)23-9-10-24-15(12-23)11-14(21-24)6-7-17(25)20-13-4-5-13/h2-3,8,11,13H,4-7,9-10,12H2,1H3,(H,20,25)
• InChIKey: YTWGFZREJXPBOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{5-[2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{5-[2-(1-methylpyrrol-2-yl)-2-oxoacetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-cyclopropyl-3-{5-[(1-methyl-1H-pyrrol-2-yl)(oxo)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.2203455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09375068
• LogD (pH = 7.4): 0.09379795
• Log P: 0.09379856
• 摩尔折射率: 110.2437 cm^3
• 极化性: 37.52031 Å^3
• 极化表面积: 89.23 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: 4
• 质子供体: 1
• Log P: -2.25
• LOG S: -1.28
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 6