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

• ChemBase编号: 345340
• 分子式: C21H25N5OS2
• 平均质量: 427.5861
• 单一同位素质量: 427.15005245
• SMILES: n1(c2c(C(NC(=O)CSc3sc(nn3)C)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1C)CSc1nnc(s1)C
• InChI: InChI=1S/C21H25N5OS2/c1-13-7-5-6-8-17(13)26-18-10-21(3,4)9-16(15(18)11-22-26)23-19(27)12-28-20-25-24-14(2)29-20/h5-8,11,16H,9-10,12H2,1-4H3,(H,23,27)
• InChIKey: GJXKZYDDNSSJJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(2-methylphenyl)-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-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-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: 13.529365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4307947
• LogD (pH = 7.4): 3.4308712
• Log P: 3.4308724
• 摩尔折射率: 120.2657 cm^3
• 极化性: 45.65015 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: 3.58
• LOG S: -7.06
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5