6-(benzyloxy)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase编号: 361734
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: c1(c(nn(c1)C)C)CN1CC(=O)N(CC(C1)OCc1ccccc1)Cc1cnccc1
• Canonical SMILES: Cn1nc(c(c1)CN1CC(OCc2ccccc2)CN(C(=O)C1)Cc1cccnc1)C
• InChI: InChI=1S/C24H29N5O2/c1-19-22(13-27(2)26-19)14-28-15-23(31-18-20-7-4-3-5-8-20)16-29(24(30)17-28)12-21-9-6-10-25-11-21/h3-11,13,23H,12,14-18H2,1-2H3
• InChIKey: RCPZUCBQIPSFFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6349595
• LogD (pH = 7.4): 1.6189783
• Log P: 1.664806
• 摩尔折射率: 131.6088 cm^3
• 极化性: 46.368164 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.73
• LOG S: -1.34
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7