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

• ChemBase编号: 748959
• 分子式: C25H29N5O
• 平均质量: 415.53066
• 单一同位素质量: 415.23721057
• SMILES: c12c(cnn1c1ccccc1)C(NCc1ccc(N3C(=O)NCC3)cc1)CC(C2)(C)C
• Canonical SMILES: O=C1NCCN1c1ccc(cc1)CNC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C25H29N5O/c1-25(2)14-22(21-17-28-30(23(21)15-25)20-6-4-3-5-7-20)27-16-18-8-10-19(11-9-18)29-13-12-26-24(29)31/h3-11,17,22,27H,12-16H2,1-2H3,(H,26,31)
• InChIKey: FCMWGWFVFZACIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(6,6-dimethyl-1-phenyl-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-phenyl-5,7-dihydro-4H-indazol-4-yl)amino]methyl}phenyl)imidazolidin-2-one
• 别名: 1-(4-{[(6,6-dimethyl-1-phenyl-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): 0.5637451
• LogD (pH = 7.4): 2.151552
• Log P: 3.502221
• 摩尔折射率: 123.1006 cm^3
• 极化性: 47.744846 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: 3.04
• LOG S: -5.95
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5