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

• ChemBase编号: 819986
• 分子式: C12H17N5O2S2
• 平均质量: 327.42568
• 单一同位素质量: 327.08236681
• SMILES: c1(n(ncc1)C)C(NC(=O)CSc1sc(nn1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C12H17N5O2S2/c1-8-15-16-12(21-8)20-7-11(18)14-9(6-19-3)10-4-5-13-17(10)2/h4-5,9H,6-7H2,1-3H3,(H,14,18)
• InChIKey: KVNGZNIODFOFHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.767139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14777069
• LogD (pH = 7.4): -0.14768532
• Log P: -0.1476675
• 摩尔折射率: 95.1204 cm^3
• 极化性: 31.472338 Å^3

Provided by Chembridge

• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: -0.91
• LOG S: -2.12