6-(hydroxymethyl)-N-[1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl]-1,4-oxazepane-4-carboxamide

• ChemBase编号: 472234
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(cc(nn1C)c1cnccc1)NC(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1cc(nn1C)c1cccnc1
• InChI: InChI=1S/C16H21N5O3/c1-20-15(7-14(19-20)13-3-2-4-17-8-13)18-16(23)21-5-6-24-11-12(9-21)10-22/h2-4,7-8,12,22H,5-6,9-11H2,1H3,(H,18,23)
• InChIKey: DQQIIPVPQNMYLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(hydroxymethyl)-N-[1-methyl-3-(pyridin-3-yl)-1H-pyrazol-5-yl]-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-(hydroxymethyl)-N-[2-methyl-5-(pyridin-3-yl)pyrazol-3-yl]-1,4-oxazepane-4-carboxamide
• 别名: 6-(hydroxymethyl)-N-(1-methyl-3-pyridin-3-yl-1H-pyrazol-5-yl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.161002
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.21575026
• LogD (pH = 7.4): -0.19773597
• Log P: -0.19749951
• 摩尔折射率: 100.0793 cm^3
• 极化性: 34.775536 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.93
• LOG S: -2.13
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 3