3-cyclopropyl-N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 843605
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNC(=O)c1cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NCc1cn2c(n1)sc(c2C)C
• InChI: InChI=1S/C15H17N5OS/c1-8-9(2)22-15-17-11(7-20(8)15)6-16-14(21)13-5-12(18-19-13)10-3-4-10/h5,7,10H,3-4,6H2,1-2H3,(H,16,21)(H,18,19)
• InChIKey: GBNLWISUEFUOSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-[(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.710419
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6086985
• LogD (pH = 7.4): 1.6516134
• Log P: 1.6542858
• 摩尔折射率: 97.3395 cm^3
• 极化性: 31.349955 Å^3
• 极化表面积: 75.08 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: 3
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.68
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4