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

• ChemBase编号: 574264
• 分子式: C12H18N6OS
• 平均质量: 294.37592
• 单一同位素质量: 294.12628023
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)Cc1sc(nn1)N
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)Cc1nnc(s1)N)C
• InChI: InChI=1S/C12H18N6OS/c1-4-18-8(3)9(7(2)17-18)6-14-10(19)5-11-15-16-12(13)20-11/h4-6H2,1-3H3,(H2,13,16)(H,14,19)
• InChIKey: UELYYNBPIJBQKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.020625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.12623304
• LogD (pH = 7.4): -0.12430948
• Log P: -0.1242848
• 摩尔折射率: 91.0724 cm^3
• 极化性: 28.729767 Å^3
• 极化表面积: 98.72 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: 2
• Log P: -0.49
• LOG S: -3.17
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 4