2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide

• ChemBase编号: 698107
• 分子式: C14H19N5OS2
• 平均质量: 337.46356
• 单一同位素质量: 337.10310225
• SMILES: s1c(nnc1C)SCC(=O)NCCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: O=C(CSc1nnc(s1)C)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C14H19N5OS2/c1-9-16-19-14(22-9)21-8-13(20)15-7-6-12-10-4-2-3-5-11(10)17-18-12/h2-8H2,1H3,(H,15,20)(H,17,18)
• InChIKey: PIJZPTZSADMNNH-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-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide
• 别名: 2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.612575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1011118
• LogD (pH = 7.4): 1.1019837
• Log P: 1.1019948
• 摩尔折射率: 91.1145 cm^3
• 极化性: 33.60653 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: 0.9
• LOG S: -2.42
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6