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

• ChemBase编号: 414801
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1(c2c(cn1)C(NC(=O)Cc1cn(cc1)C)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cc(C)cc(c1)C)Cc1ccn(c1)C
• InChI: InChI=1S/C22H26N4O/c1-15-9-16(2)11-18(10-15)26-21-6-4-5-20(19(21)13-23-26)24-22(27)12-17-7-8-25(3)14-17/h7-11,13-14,20H,4-6,12H2,1-3H3,(H,24,27)
• InChIKey: RJVJZYTXDSUMKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.553378
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.921228
• LogD (pH = 7.4): 3.9213078
• Log P: 3.9213088
• 摩尔折射率: 109.01 cm^3
• 极化性: 41.44851 Å^3
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -6.8
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 4