4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 494685
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: c1(c(n(nc1)C)C)CN1CC(=O)N(CC(C1)OCc1cnccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)Cc1cnn(c1C)C
• InChI: InChI=1S/C25H31N5O3/c1-19-22(12-27-28(19)2)14-29-15-24(33-18-21-5-4-10-26-11-21)16-30(25(31)17-29)13-20-6-8-23(32-3)9-7-20/h4-12,24H,13-18H2,1-3H3
• InChIKey: ZJYNNOLMGWKUTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[(1,5-dimethylpyrazol-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(1,5-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): 0.52962404
• LogD (pH = 7.4): 1.5269647
• Log P: 1.575326
• 摩尔折射率: 138.6302 cm^3
• 极化性: 48.889328 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: -1.37
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7