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

• ChemBase编号: 849495
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC(=O)N(Cc2cc(C(=O)OC)ccc2)CC1
• Canonical SMILES: COC(=O)c1cccc(c1)CN1CCN(CCC1=O)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C20H24N4O4/c1-14-11-17(22(2)21-14)19(26)23-8-7-18(25)24(10-9-23)13-15-5-4-6-16(12-15)20(27)28-3/h4-6,11-12H,7-10,13H2,1-3H3
• InChIKey: RIFKLCPAHFMPMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-7-oxo-1,4-diazepan-1-yl]methyl}benzoate
• IUPAC传统名: methyl 3-{[4-(2,5-dimethylpyrazole-3-carbonyl)-7-oxo-1,4-diazepan-1-yl]methyl}benzoate
• 别名: methyl 3-({4-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-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): 0.6621801
• LogD (pH = 7.4): 0.6622988
• Log P: 0.6623003
• 摩尔折射率: 115.3707 cm^3
• 极化性: 39.09417 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.89
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 4