N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]acetamide

• ChemBase编号: 593039
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: c1(c(nn(c1)C)C)NC(=O)CN1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(Nc1cn(nc1C)C)CN1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H29N5O3/c1-14-15(9-20(2)19-14)18-16(23)10-22-7-8-25-13-17(24,12-22)11-21-5-3-4-6-21/h9,24H,3-8,10-13H2,1-2H3,(H,18,23)
• InChIKey: CCXGQMWHPVMUEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]acetamide
• IUPAC传统名: N-(1,3-dimethylpyrazol-4-yl)-2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]acetamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.333156
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.3072677
• LogD (pH = 7.4): -3.1272364
• Log P: -1.0221703
• 摩尔折射率: 108.3316 cm^3
• 极化性: 36.899364 Å^3
• 极化表面积: 82.86 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: 2
• Log P: 1.84
• LOG S: -2.19
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 5