N-cyclopropyl-3-(5-{imidazo[1,2-a]pyridine-3-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanamide

• ChemBase编号: 670523
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(n2c(nc1)cccc2)C(=O)N1Cc2n(nc(c2)CCC(=O)NC2CC2)CC1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)C(=O)c1cnc2n1cccc2
• InChI: InChI=1S/C20H22N6O2/c27-19(22-14-4-5-14)7-6-15-11-16-13-24(9-10-26(16)23-15)20(28)17-12-21-18-3-1-2-8-25(17)18/h1-3,8,11-12,14H,4-7,9-10,13H2,(H,22,27)
• InChIKey: FVAXQINJLAUWAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.196171
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36416715
• LogD (pH = 7.4): -0.28425822
• Log P: -0.28311676
• 摩尔折射率: 115.5251 cm^3
• 极化性: 38.88397 Å^3
• 极化表面积: 84.53 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: 4
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.42
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 5