N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 794271
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(NC(=O)N2CC(Cn3nccc3)OCCC2)c(c(nn1C)C)CC
• Canonical SMILES: CCc1c(C)nn(c1NC(=O)N1CCCOC(C1)Cn1cccn1)C
• InChI: InChI=1S/C17H26N6O2/c1-4-15-13(2)20-21(3)16(15)19-17(24)22-8-6-10-25-14(11-22)12-23-9-5-7-18-23/h5,7,9,14H,4,6,8,10-12H2,1-3H3,(H,19,24)
• InChIKey: ARPHSUDURDLOPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(4-ethyl-2,5-dimethylpyrazol-3-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.747997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.061465
• LogD (pH = 7.4): 1.0620735
• Log P: 1.0620813
• 摩尔折射率: 118.384 cm^3
• 极化性: 35.89747 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.55
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 4