N-(2-methoxyethyl)-2,7-dioxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,3-diazepane-4-carboxamide

• ChemBase编号: 500809
• 分子式: C16H25N5O4
• 平均质量: 351.4008
• 单一同位素质量: 351.19065431
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C1NC(=O)NC(=O)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)C1CCC(=O)NC(=O)N1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H25N5O4/c1-10-12(11(2)20(3)19-10)9-21(7-8-25-4)15(23)13-5-6-14(22)18-16(24)17-13/h13H,5-9H2,1-4H3,(H2,17,18,22,24)
• InChIKey: CSRGKCGFXFMLIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2,7-dioxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,3-diazepane-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-2,7-dioxo-N-[(trimethylpyrazol-4-yl)methyl]-1,3-diazepane-4-carboxamide
• 别名: N-(2-methoxyethyl)-2,7-dioxo-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,3-diazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.527159
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1599802
• LogD (pH = 7.4): -1.1579664
• Log P: -1.1579082
• 摩尔折射率: 102.2467 cm^3
• 极化性: 34.547726 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.53
• LOG S: -2.62
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6