N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 488570
• 分子式: C16H17N5OS2
• 平均质量: 359.46908
• 单一同位素质量: 359.08745219
• SMILES: s1c(nnc1C)SCCNC(=O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C16H17N5OS2/c1-12-19-20-16(24-12)23-9-7-17-15(22)14-5-2-4-13(10-14)11-21-8-3-6-18-21/h2-6,8,10H,7,9,11H2,1H3,(H,17,22)
• InChIKey: RXUNRDKZZYQAJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.914567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9523828
• LogD (pH = 7.4): 1.9525071
• Log P: 1.9525088
• 摩尔折射率: 109.8454 cm^3
• 极化性: 36.388653 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.44
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7