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

• ChemBase编号: 544021
• 分子式: C12H18N6OS
• 平均质量: 294.37592
• 单一同位素质量: 294.12628023
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCCc1nnc(s1)C)N
• Canonical SMILES: Cc1nnc(s1)CCNC(=O)C(c1c(C)n[nH]c1C)N
• InChI: InChI=1S/C12H18N6OS/c1-6-10(7(2)16-15-6)11(13)12(19)14-5-4-9-18-17-8(3)20-9/h11H,4-5,13H2,1-3H3,(H,14,19)(H,15,16)
• InChIKey: DZYWDHWABIPYAA-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-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]acetamide
• 别名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.337926
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.087303
• LogD (pH = 7.4): -1.5194027
• Log P: -1.2264341
• 摩尔折射率: 78.9197 cm^3
• 极化性: 29.10157 Å^3
• 极化表面积: 109.58 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: 5
• 质子供体: 3
• Log P: -0.88
• LOG S: -1.91
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5