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

• ChemBase编号: 479382
• 分子式: C15H23N5OS
• 平均质量: 321.44102
• 单一同位素质量: 321.16233138
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCCc1nc(sc1)C(C)C)N
• Canonical SMILES: CC(c1scc(n1)CCNC(=O)C(c1c(C)n[nH]c1C)N)C
• InChI: InChI=1S/C15H23N5OS/c1-8(2)15-18-11(7-22-15)5-6-17-14(21)13(16)12-9(3)19-20-10(12)4/h7-8,13H,5-6,16H2,1-4H3,(H,17,21)(H,19,20)
• InChIKey: UARHIANYTNRAPD-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-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]acetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.629759
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.952911
• LogD (pH = 7.4): 0.6161572
• Log P: 0.90914017
• 摩尔折射率: 88.1491 cm^3
• 极化性: 33.59223 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.93
• LOG S: -2.34
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6