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

• ChemBase编号: 752659
• 分子式: C20H23N5OS2
• 平均质量: 413.55952
• 单一同位素质量: 413.13440238
• SMILES: n1(c2c(cn1)C(NC(=O)CSc1sc(nn1)C)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cccc(c1C)C)CSc1nnc(s1)C
• InChI: InChI=1S/C20H23N5OS2/c1-12-6-4-8-17(13(12)2)25-18-9-5-7-16(15(18)10-21-25)22-19(26)11-27-20-24-23-14(3)28-20/h4,6,8,10,16H,5,7,9,11H2,1-3H3,(H,22,26)
• InChIKey: JDWBWRQLQKRPEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 13.517111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.357145
• LogD (pH = 7.4): 3.3572264
• Log P: 3.3572276
• 摩尔折射率: 116.2832 cm^3
• 极化性: 43.734756 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -6.82
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5