methyl 4-({4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxo-1,4-diazepan-1-yl}methyl)benzoate

• ChemBase编号: 791691
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(=O)N(Cc2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCN(CCC1=O)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C22H30N4O3/c1-5-26-17(3)20(16(2)23-26)15-24-11-10-21(27)25(13-12-24)14-18-6-8-19(9-7-18)22(28)29-4/h6-9H,5,10-15H2,1-4H3
• InChIKey: RPBVELQEBGEUJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxo-1,4-diazepan-1-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-7-oxo-1,4-diazepan-1-yl}methyl)benzoate
• 别名: methyl 4-({4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-oxo-1,4-diazepan-1-yl}methyl)benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.56138164
• LogD (pH = 7.4): 1.2068331
• Log P: 1.9420727
• 摩尔折射率: 125.0624 cm^3
• 极化性: 43.17141 Å^3
• 极化表面积: 67.67 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: 2.51
• LOG S: -0.56
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5