{4-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 680553
• 分子式: C11H18ClN3O2
• 平均质量: 259.73252
• 单一同位素质量: 259.10875451
• SMILES: n1n(cc(c1)Cl)CCN1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)CCn1ncc(c1)Cl
• InChI: InChI=1S/C11H18ClN3O2/c12-11-5-13-15(7-11)2-1-14-3-4-17-9-10(6-14)8-16/h5,7,10,16H,1-4,6,8-9H2
• InChIKey: WUPYUBCHOQLLPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[2-(4-chloropyrazol-1-yl)ethyl]-1,4-oxazepan-6-yl}methanol
• 别名: {4-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.358579
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5243486
• LogD (pH = 7.4): -0.040012136
• Log P: 0.16897845
• 摩尔折射率: 77.7095 cm^3
• 极化性: 25.8559 Å^3
• 极化表面积: 50.52 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: 1.24
• LOG S: -1.15
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4