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

• ChemBase编号: 620907
• 分子式: C23H33N5O3
• 平均质量: 427.53982
• 单一同位素质量: 427.25833994
• SMILES: c1(c(nn(c1)C)C)CN1CC(=O)N(CC(C1)OCc1ncccc1)CC1CCOCC1
• Canonical SMILES: Cn1cc(c(n1)C)CN1CC(OCc2ccccn2)CN(C(=O)C1)CC1CCOCC1
• InChI: InChI=1S/C23H33N5O3/c1-18-20(12-26(2)25-18)13-27-14-22(31-17-21-5-3-4-8-24-21)15-28(23(29)16-27)11-19-6-9-30-10-7-19/h3-5,8,12,19,22H,6-7,9-11,13-17H2,1-2H3
• InChIKey: QEGSRMDDURFBSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-6-(2-pyridinylmethoxy)-1-(tetrahydro-2H-pyran-4-ylmethyl)-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): -0.45484394
• LogD (pH = 7.4): 0.40766293
• Log P: 0.44359168
• 摩尔折射率: 129.7675 cm^3
• 极化性: 45.962215 Å^3
• 极化表面积: 72.72 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: 7
• 质子供体: 0
• Log P: 1.32
• LOG S: -1.12
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 7