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

• ChemBase编号: 392180
• 分子式: C26H31N5O
• 平均质量: 429.55724
• 单一同位素质量: 429.25286064
• SMILES: n1(c2c(cn1)C(NCc1ccc(N3C(=O)NCC3)cc1)CC(C2)(C)C)c1c(C)cccc1
• Canonical SMILES: O=C1NCCN1c1ccc(cc1)CNC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C26H31N5O/c1-18-6-4-5-7-23(18)31-24-15-26(2,3)14-22(21(24)17-29-31)28-16-19-8-10-20(11-9-19)30-13-12-27-25(30)32/h4-11,17,22,28H,12-16H2,1-3H3,(H,27,32)
• InChIKey: AHBOUULTSDPQKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]imidazolidin-2-one
• IUPAC传统名: 1-[4-({[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]amino}methyl)phenyl]imidazolidin-2-one
• 别名: 1-[4-({[6,6-dimethyl-1-(2-methylphenyl)-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: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0772469
• LogD (pH = 7.4): 2.6651242
• Log P: 4.0156426
• 摩尔折射率: 128.1418 cm^3
• 极化性: 49.510303 Å^3
• 极化表面积: 62.19 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: 4
• 质子供体: 2
• Log P: 3.54
• LOG S: -6.27
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5