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

• ChemBase编号: 572317
• 分子式: C13H17N5OS2
• 平均质量: 323.43698
• 单一同位素质量: 323.08745219
• SMILES: s1c(nnc1C)SCC(=O)NCC1(CC1)Cn1nccc1
• Canonical SMILES: O=C(CSc1nnc(s1)C)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C13H17N5OS2/c1-10-16-17-12(21-10)20-7-11(19)14-8-13(3-4-13)9-18-6-2-5-15-18/h2,5-6H,3-4,7-9H2,1H3,(H,14,19)
• InChIKey: DBFYTACTTGDHAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.535766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5645597
• LogD (pH = 7.4): 0.5646948
• Log P: 0.56469655
• 摩尔折射率: 95.8281 cm^3
• 极化性: 31.929491 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: 0.32
• LOG S: -3.14
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7