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

• ChemBase编号: 724122
• 分子式: C13H17N5OS2
• 平均质量: 323.43698
• 单一同位素质量: 323.08745219
• SMILES: s1c(nnc1C)SCC(=O)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c(c1)C1CC1)C)CSc1nnc(s1)C
• InChI: InChI=1S/C13H17N5OS2/c1-8-14-17-13(21-8)20-7-12(19)18(2)6-10-5-11(16-15-10)9-3-4-9/h5,9H,3-4,6-7H2,1-2H3,(H,15,16)
• InChIKey: ZBSQGHFWVPFTPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.06803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72421885
• LogD (pH = 7.4): 0.7243407
• Log P: 0.72434235
• 摩尔折射率: 86.0308 cm^3
• 极化性: 31.850847 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 0.31
• LOG S: -3.13
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6