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

• ChemBase编号: 623865
• 分子式: C17H21N3OS2
• 平均质量: 347.49814
• 单一同位素质量: 347.11260431
• SMILES: C1(CC1)(C(=O)NCCCSc1sc(nn1)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C17H21N3OS2/c1-12-4-6-14(7-5-12)17(8-9-17)15(21)18-10-3-11-22-16-20-19-13(2)23-16/h4-7H,3,8-11H2,1-2H3,(H,18,21)
• InChIKey: FYKRGACPUOQNCA-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}-1-(4-methylphenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1-(4-methylphenyl)cyclopropane-1-carboxamide
• 别名: 1-(4-methylphenyl)-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}cyclopropanecarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.82
• 极化表面积: 54.88 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.980192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1449018
• LogD (pH = 7.4): 3.1449041
• Log P: 3.1449041
• 摩尔折射率: 97.4067 cm^3
• 极化性: 36.814342 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 7