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

• ChemBase编号: 703188
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: c1(c(nn(c1)C)C)CN1CC(=O)N(CC(C1)OCc1cnccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)Cc1cn(nc1C)C
• InChI: InChI=1S/C25H31N5O3/c1-19-22(13-28(2)27-19)14-29-15-24(33-18-21-5-4-10-26-11-21)16-30(25(31)17-29)12-20-6-8-23(32-3)9-7-20/h4-11,13,24H,12,14-18H2,1-3H3
• InChIKey: YCWPFUHKXNGODK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4885902
• LogD (pH = 7.4): 1.461849
• Log P: 1.5071348
• 摩尔折射率: 138.072 cm^3
• 极化性: 48.887882 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.65
• LOG S: -1.17
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7