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

• ChemBase编号: 382631
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCc1sc(nc1CC)C)N
• Canonical SMILES: CCc1nc(sc1CNC(=O)C(c1c(C)n[nH]c1C)N)C
• InChI: InChI=1S/C14H21N5OS/c1-5-10-11(21-9(4)17-10)6-16-14(20)13(15)12-7(2)18-19-8(12)3/h13H,5-6,15H2,1-4H3,(H,16,20)(H,18,19)
• InChIKey: JJWHWQVZWHMZDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.530119
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5504135
• LogD (pH = 7.4): 0.018671382
• Log P: 0.31147885
• 摩尔折射率: 83.773 cm^3
• 极化性: 31.676651 Å^3
• 极化表面积: 96.69 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: 4
• 质子供体: 3
• Log P: 0.73
• LOG S: -2.06
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5