N-cyclopropyl-5-(2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 599650
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(n2c(nc1C)cccc2)CC(=O)N1Cc2n(nc(c2)C(=O)NC2CC2)CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)NC1CC1)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C20H22N6O2/c1-13-17(25-7-3-2-4-18(25)21-13)11-19(27)24-8-9-26-15(12-24)10-16(23-26)20(28)22-14-5-6-14/h2-4,7,10,14H,5-6,8-9,11-12H2,1H3,(H,22,28)
• InChIKey: RCBWVIFFCQQQQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-[(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.166565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8048962
• LogD (pH = 7.4): -0.11017479
• Log P: -0.084380895
• 摩尔折射率: 115.5674 cm^3
• 极化性: 38.812347 Å^3
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.01
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 4