N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 421202
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(sc(nn1)CCOc1cc(ccc1)C)NC(=O)C(n1nccc1)CC
• Canonical SMILES: CCC(n1cccn1)C(=O)Nc1nnc(s1)CCOc1cccc(c1)C
• InChI: InChI=1S/C18H21N5O2S/c1-3-15(23-10-5-9-19-23)17(24)20-18-22-21-16(26-18)8-11-25-14-7-4-6-13(2)12-14/h4-7,9-10,12,15H,3,8,11H2,1-2H3,(H,20,22,24)
• InChIKey: LPBKRPFSQRFYIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-2-(pyrazol-1-yl)butanamide
• 别名: N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 10.206575
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.254263
• LogD (pH = 7.4): 3.2537313
• Log P: 3.2543762
• 摩尔折射率: 113.2891 cm^3
• 极化性: 37.897472 Å^3
• 极化表面积: 81.93 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.42
• 极化表面积: 81.93 Å^2