1-[4-({[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]imidazolidin-2-one

• ChemBase编号: 619813
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: c12c(cnn1c1ccc(cc1)OC)C(NCc1ccc(N3C(=O)NCC3)cc1)CC(C2)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C26H31N5O2/c1-26(2)14-23(28-16-18-4-6-19(7-5-18)30-13-12-27-25(30)32)22-17-29-31(24(22)15-26)20-8-10-21(33-3)11-9-20/h4-11,17,23,28H,12-16H2,1-3H3,(H,27,32)
• InChIKey: SBZKHGSOHIVORA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]imidazolidin-2-one
• IUPAC传统名: 1-[4-({[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino}methyl)phenyl]imidazolidin-2-one
• 别名: 1-[4-({[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40607467
• LogD (pH = 7.4): 1.9938822
• Log P: 3.34455
• 摩尔折射率: 129.5638 cm^3
• 极化性: 50.246853 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.29
• LOG S: -5.85
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5