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

• ChemBase编号: 532307
• 分子式: C27H33N5O
• 平均质量: 443.58382
• 单一同位素质量: 443.2685107
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NCc1ccc(N2C(=O)NCC2)cc1
• Canonical SMILES: O=C1NCCN1c1ccc(cc1)CNC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C27H33N5O/c1-27(2,3)20-9-13-22(14-10-20)32-25-6-4-5-24(23(25)18-30-32)29-17-19-7-11-21(12-8-19)31-16-15-28-26(31)33/h7-14,18,24,29H,4-6,15-17H2,1-3H3,(H,28,33)
• InChIKey: RSAXQPPBNBTQKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]imidazolidin-2-one
• IUPAC传统名: 1-[4-({[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino}methyl)phenyl]imidazolidin-2-one
• 别名: 1-[4-({[1-(4-tert-butylphenyl)-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): 1.5694844
• LogD (pH = 7.4): 3.1944873
• Log P: 4.4602113
• 摩尔折射率: 132.7428 cm^3
• 极化性: 51.351868 Å^3
• 极化表面积: 62.19 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: 4
• 质子供体: 2
• Log P: 3.83
• LOG S: -6.74
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6