N-cyclopropyl-5-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 775645
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1Cc2n(nc(c2)C(=O)NC2CC2)CC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)C(=O)c1c(C)nc2n1ccs2)NC1CC1
• InChI: InChI=1S/C17H18N6O2S/c1-10-14(22-6-7-26-17(22)18-10)16(25)21-4-5-23-12(9-21)8-13(20-23)15(24)19-11-2-3-11/h6-8,11H,2-5,9H2,1H3,(H,19,24)
• InChIKey: JCSVSBPLCDLQPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.16653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.031668466
• LogD (pH = 7.4): -0.030855404
• Log P: -0.030844962
• 摩尔折射率: 119.092 cm^3
• 极化性: 35.544285 Å^3
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.27
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 3