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

• ChemBase编号: 745438
• 分子式: C16H17N5OS2
• 平均质量: 359.46908
• 单一同位素质量: 359.08745219
• SMILES: s1c(nnc1C)SCCCNC(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C16H17N5OS2/c1-11-19-21-16(24-11)23-10-2-8-17-15(22)13-5-3-12(4-6-13)14-7-9-18-20-14/h3-7,9H,2,8,10H2,1H3,(H,17,22)(H,18,20)
• InChIKey: GWWRYXHRPQKIGG-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}-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 2.45
• LOG S: -3.91
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4

JChem

• LogD (pH = 5.5): 2.3531508
• LogD (pH = 7.4): 2.3533006
• Log P: 2.3533025
• 摩尔折射率: 99.4924 cm^3
• 极化性: 37.791004 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.382945
• 质子受体: 4
• 质子供体: 2