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

• ChemBase编号: 487015
• 分子式: C14H19N5O2S
• 平均质量: 321.39796
• 单一同位素质量: 321.12594587
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: O=C(N(Cc1snnc1C)C)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C14H19N5O2S/c1-8-12(22-17-15-8)6-18(5)13(21)7-19-10(3)14(11(4)20)9(2)16-19/h6-7H2,1-5H3
• InChIKey: DEPSACWSKXCQTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.319859
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.015425364
• LogD (pH = 7.4): -0.0149085615
• Log P: -0.014901963
• 摩尔折射率: 96.0918 cm^3
• 极化性: 31.35969 Å^3
• 极化表面积: 80.98 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: 0
• Log P: 1.03
• LOG S: -2.42
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5