N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 324988
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1(nc(c(c1C)CC(=O)NCCCc1nc(sc1)N)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCCCc1csc(n1)N
• InChI: InChI=1S/C19H23N5OS/c1-13-17(14(2)24(23-13)16-8-4-3-5-9-16)11-18(25)21-10-6-7-15-12-26-19(20)22-15/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H2,20,22)(H,21,25)
• InChIKey: PCZQMQQUKGFMNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
• 别名: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.390257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.227033
• LogD (pH = 7.4): 2.289356
• Log P: 2.2902133
• 摩尔折射率: 105.1143 cm^3
• 极化性: 39.841908 Å^3
• 极化表面积: 85.83 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: 3
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.72
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 7