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

• ChemBase编号: 527910
• 分子式: C20H24N6OS2
• 平均质量: 428.57416
• 单一同位素质量: 428.14530142
• SMILES: n1(c2c(C(NC(=O)CSc3sc(nn3)N)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1C)CSc1nnc(s1)N
• InChI: InChI=1S/C20H24N6OS2/c1-12-6-4-5-7-15(12)26-16-9-20(2,3)8-14(13(16)10-22-26)23-17(27)11-28-19-25-24-18(21)29-19/h4-7,10,14H,8-9,11H2,1-3H3,(H2,21,24)(H,23,27)
• InChIKey: JKJFMXSSWSUUJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.469877
• 质子受体: 5
• 摩尔折射率: 119.9987 cm^3
• 极化性: 45.03066 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子供体: 2
• LogD (pH = 5.5): 3.1630547
• LogD (pH = 7.4): 3.1631305
• Log P: 3.1631317

Provided by Chembridge

• LOG S: -6.1
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 3.23