1-[4-({[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]imidazolidin-2-one

• ChemBase编号: 683217
• 分子式: C25H29N5O
• 平均质量: 415.53066
• 单一同位素质量: 415.23721057
• SMILES: n1(c2c(cn1)C(NCc1ccc(N3C(=O)NCC3)cc1)CCC2)c1cc(c(cc1)C)C
• Canonical SMILES: O=C1NCCN1c1ccc(cc1)CNC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C25H29N5O/c1-17-6-9-21(14-18(17)2)30-24-5-3-4-23(22(24)16-28-30)27-15-19-7-10-20(11-8-19)29-13-12-26-25(29)31/h6-11,14,16,23,27H,3-5,12-13,15H2,1-2H3,(H,26,31)
• InChIKey: CNLZRKPRZFMFGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]imidazolidin-2-one
• IUPAC传统名: 1-[4-({[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino}methyl)phenyl]imidazolidin-2-one
• 别名: 1-[4-({[1-(3,4-dimethylphenyl)-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): 1.0512741
• LogD (pH = 7.4): 2.676279
• Log P: 3.9419975
• 摩尔折射率: 124.1593 cm^3
• 极化性: 47.58525 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: 2.95
• LOG S: -6.15
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5