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

• ChemBase编号: 612353
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: n1(c2c(cn1)C(NC(=O)c1cc(N3C(=O)NCC3)c(cc1)C)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(c1ccc(c(c1)N1CCNC1=O)C)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C26H29N5O2/c1-16-6-4-8-22(18(16)3)31-23-9-5-7-21(20(23)15-28-31)29-25(32)19-11-10-17(2)24(14-19)30-13-12-27-26(30)33/h4,6,8,10-11,14-15,21H,5,7,9,12-13H2,1-3H3,(H,27,33)(H,29,32)
• InChIKey: QAJGVTXRJCYFKX-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]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.795179
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.971306
• LogD (pH = 7.4): 3.9713855
• Log P: 3.9713867
• 摩尔折射率: 129.9276 cm^3
• 极化性: 48.802727 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 3.96
• LOG S: -7.75
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 4