N-cyclopropyl-5-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 438079
• 分子式: C14H18N6O3S
• 平均质量: 350.39612
• 单一同位素质量: 350.11610947
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1Cc2n(nc(c2)C(=O)NC2CC2)CC1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C14H18N6O3S/c1-18-8-13(15-9-18)24(22,23)19-4-5-20-11(7-19)6-12(17-20)14(21)16-10-2-3-10/h6,8-10H,2-5,7H2,1H3,(H,16,21)
• InChIKey: QOTMAXCFGUPJPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(1-methylimidazol-4-ylsulfonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.163806
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44790563
• LogD (pH = 7.4): -0.44717652
• Log P: -0.44716713
• 摩尔折射率: 98.4131 cm^3
• 极化性: 33.18635 Å^3
• 极化表面积: 102.12 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: 5
• 质子供体: 1
• Log P: -0.92
• LOG S: -2.28
• 极化表面积: 102.12 Å^2
• 可自由旋转的化学键: 3