1-{4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 598976
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)c1cc(nn1CC)C(C)C
• InChI: InChI=1S/C17H28N4O3/c1-5-21-15(11-14(18-21)13(2)3)17(23)20-8-6-7-19(9-10-20)16(22)12-24-4/h11,13H,5-10,12H2,1-4H3
• InChIKey: STIOCWCKTHRLQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,4-diazepan-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-[4-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone
• 别名: 1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-(methoxyacetyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.824692
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3105827
• LogD (pH = 7.4): 0.31065091
• Log P: 0.31065178
• 摩尔折射率: 103.8923 cm^3
• 极化性: 34.973682 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.6
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5