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

• ChemBase编号: 757744
• 分子式: C17H19N5OS2
• 平均质量: 373.49566
• 单一同位素质量: 373.10310225
• SMILES: s1c(nnc1C)SCCCNC(=O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C17H19N5OS2/c1-13-20-21-17(25-13)24-10-4-7-18-16(23)15-6-2-5-14(11-15)12-22-9-3-8-19-22/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3,(H,18,23)
• InChIKey: GHGHSXPOUHQFCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9257345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.16825
• LogD (pH = 7.4): 2.1683743
• Log P: 2.168376
• 摩尔折射率: 114.5568 cm^3
• 极化性: 38.222824 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.73
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8