{4-[1-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 657382
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: c1(n(nc(c1)c1sccc1)C)C(=O)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)c1cc(nn1C)c1cccs1
• InChI: InChI=1S/C15H19N3O3S/c1-17-13(7-12(16-17)14-3-2-6-22-14)15(20)18-4-5-21-10-11(8-18)9-19/h2-3,6-7,11,19H,4-5,8-10H2,1H3
• InChIKey: DVLVIHANUNMXCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[1-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[2-methyl-5-(thiophen-2-yl)pyrazole-3-carbonyl]-1,4-oxazepan-6-yl}methanol
• 别名: (4-{[1-methyl-3-(2-thienyl)-1H-pyrazol-5-yl]carbonyl}-1,4-oxazepan-6-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.357724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5745035
• LogD (pH = 7.4): 0.57450646
• Log P: 0.5745065
• 摩尔折射率: 95.289 cm^3
• 极化性: 33.017216 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: -1.15
• LOG S: -1.87
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3