3-{[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 839390
• 分子式: C15H23N5OS
• 平均质量: 321.44102
• 单一同位素质量: 321.16233138
• SMILES: n1c(cc([nH]1)CN(CCC(=O)Nc1nccs1)C)C(C)(C)C
• Canonical SMILES: CN(Cc1[nH]nc(c1)C(C)(C)C)CCC(=O)Nc1nccs1
• InChI: InChI=1S/C15H23N5OS/c1-15(2,3)12-9-11(18-19-12)10-20(4)7-5-13(21)17-14-16-6-8-22-14/h6,8-9H,5,7,10H2,1-4H3,(H,18,19)(H,16,17,21)
• InChIKey: YITQLHMOSSXFGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-{[(5-tert-butyl-2H-pyrazol-3-yl)methyl](methyl)amino}-N-(1,3-thiazol-2-yl)propanamide
• 别名: 3-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino]-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.769248
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.36363873
• LogD (pH = 7.4): 2.07383
• Log P: 2.5620751
• 摩尔折射率: 90.2025 cm^3
• 极化性: 33.750595 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.69
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7