4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 516582
• 分子式: C13H17N3O2S
• 平均质量: 279.35798
• 单一同位素质量: 279.1041478
• SMILES: c1(sc(cc1)CN1CC(O)COCC1)c1n[nH]cc1
• Canonical SMILES: OC1COCCN(C1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C13H17N3O2S/c17-10-7-16(5-6-18-9-10)8-11-1-2-13(19-11)12-3-4-14-15-12/h1-4,10,17H,5-9H2,(H,14,15)
• InChIKey: HXFUZYZAXKJWSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915419
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9944401
• LogD (pH = 7.4): 0.74317366
• Log P: 1.3126544
• 摩尔折射率: 74.7633 cm^3
• 极化性: 29.911697 Å^3
• 极化表面积: 61.38 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: 2
• Log P: 1.4
• LOG S: -1.43
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 3