3-(5-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-N-(propan-2-yl)propanamide

• ChemBase编号: 592660
• 分子式: C19H24N8O2
• 平均质量: 396.44626
• 单一同位素质量: 396.20222205
• SMILES: c1(n2c(nn1)nc(cc2)C)C(=O)N1Cc2n(nc(c2)CCC(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1nnc2n1ccc(n2)C)C
• InChI: InChI=1S/C19H24N8O2/c1-12(2)20-16(28)5-4-14-10-15-11-25(8-9-27(15)24-14)18(29)17-22-23-19-21-13(3)6-7-26(17)19/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,20,28)
• InChIKey: IWFQXUVJJIUEOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.251218
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2991389
• LogD (pH = 7.4): -1.2990912
• Log P: -1.2990906
• 摩尔折射率: 120.7419 cm^3
• 极化性: 39.67436 Å^3
• 极化表面积: 110.31 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: 6
• 质子供体: 1
• Log P: -1.53
• LOG S: -2.09
• 极化表面积: 110.31 Å^2
• 可自由旋转的化学键: 5