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

• ChemBase编号: 691539
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NC(c1nc2n(c1)ccs2)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NC(c1cn2c(n1)scc2)C)C)C
• InChI: InChI=1S/C16H21N5OS/c1-10(2)7-12-8-14(20(4)19-12)15(22)17-11(3)13-9-21-5-6-23-16(21)18-13/h5-6,8-11H,7H2,1-4H3,(H,17,22)
• InChIKey: ZDLPWUNEUIXWJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.343836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1449049
• LogD (pH = 7.4): 2.1535203
• Log P: 2.1536312
• 摩尔折射率: 113.2207 cm^3
• 极化性: 33.97707 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.84
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5