1,5-dimethyl-2-phenyl-4-{[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl}-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 830314
• 分子式: C28H34N6O
• 平均质量: 470.60916
• 单一同位素质量: 470.27940974
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CCN(c2nc3c(c(n2)C)cc(c(c3)C)C)CCC1
• Canonical SMILES: Cc1cc2c(C)nc(nc2cc1C)N1CCCN(CC1)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C28H34N6O/c1-19-16-24-21(3)29-28(30-26(24)17-20(19)2)33-13-9-12-32(14-15-33)18-25-22(4)31(5)34(27(25)35)23-10-7-6-8-11-23/h6-8,10-11,16-17H,9,12-15,18H2,1-5H3
• InChIKey: NZQDPIJDYJARDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-2-phenyl-4-{[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl}-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-2-phenyl-4-{[4-(4,6,7-trimethylquinazolin-2-yl)-1,4-diazepan-1-yl]methyl}pyrazol-3-one
• 别名: 1,5-dimethyl-2-phenyl-4-{[4-(4,6,7-trimethyl-2-quinazolinyl)-1,4-diazepan-1-yl]methyl}-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.228687
• LogD (pH = 7.4): 2.9998865
• Log P: 4.129513
• 摩尔折射率: 143.0518 cm^3
• 极化性: 54.508278 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -5.79
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4