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

• ChemBase编号: 567326
• 分子式: C14H15N5OS2
• 平均质量: 333.4318
• 单一同位素质量: 333.07180213
• SMILES: s1c(nnc1C)SCCCNC(=O)c1cc2nc[nH]c2cc1
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C14H15N5OS2/c1-9-18-19-14(22-9)21-6-2-5-15-13(20)10-3-4-11-12(7-10)17-8-16-11/h3-4,7-8H,2,5-6H2,1H3,(H,15,20)(H,16,17)
• InChIKey: NRTISBSDKJPMSD-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}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.759937
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2040501
• LogD (pH = 7.4): 1.3008525
• Log P: 1.3023009
• 摩尔折射率: 89.9513 cm^3
• 极化性: 34.3647 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.02
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6