N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(pyrimidin-2-ylsulfanyl)acetamide

• ChemBase编号: 699031
• 分子式: C22H25N5OS
• 平均质量: 407.5318
• 单一同位素质量: 407.17798145
• SMILES: n1(c2c(C(NC(=O)CSc3ncccn3)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(NC1CC(C)(C)Cc2c1cnn2c1ccccc1C)CSc1ncccn1
• InChI: InChI=1S/C22H25N5OS/c1-15-7-4-5-8-18(15)27-19-12-22(2,3)11-17(16(19)13-25-27)26-20(28)14-29-21-23-9-6-10-24-21/h4-10,13,17H,11-12,14H2,1-3H3,(H,26,28)
• InChIKey: PMDFYTITMIHBBH-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-(pyrimidin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-(pyrimidin-2-ylsulfanyl)acetamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-pyrimidinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.693209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6036475
• LogD (pH = 7.4): 3.6037853
• Log P: 3.6037872
• 摩尔折射率: 117.6308 cm^3
• 极化性: 45.181995 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: 3.66
• LOG S: -6.39
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5