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

• ChemBase编号: 609511
• 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)Cc1ccc(N3C(=O)NCC3)cc1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1cc(C)cc(c1)C)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C26H29N5O2/c1-17-12-18(2)14-21(13-17)31-24-5-3-4-23(22(24)16-28-31)29-25(32)15-19-6-8-20(9-7-19)30-11-10-27-26(30)33/h6-9,12-14,16,23H,3-5,10-11,15H2,1-2H3,(H,27,33)(H,29,32)
• InChIKey: ZOQGBLGKZWAVCK-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-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• 别名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[4-(2-oxo-1-imidazolidinyl)phenyl]acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 3.05
• LOG S: -7.55

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.123666
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4380498
• LogD (pH = 7.4): 3.4381294
• Log P: 3.4381306
• 摩尔折射率: 128.9378 cm^3
• 极化性: 49.096313 Å^3
• 极化表面积: 79.26 Å^2