{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-1,4-oxazepan-6-yl}methanol

• ChemBase编号: 436522
• 分子式: C13H22ClN3O2
• 平均质量: 287.78568
• 单一同位素质量: 287.14005464
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)Cc1c(CC)nn(c1Cl)C
• InChI: InChI=1S/C13H22ClN3O2/c1-3-12-11(13(14)16(2)15-12)7-17-4-5-19-9-10(6-17)8-18/h10,18H,3-9H2,1-2H3
• InChIKey: HRYRHTYIZBIABJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-1,4-oxazepan-6-yl}methanol
• IUPAC传统名: {4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,4-oxazepan-6-yl}methanol
• 别名: {4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.358562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.80910105
• LogD (pH = 7.4): 0.5104901
• Log P: 0.6386474
• 摩尔折射率: 87.4526 cm^3
• 极化性: 29.444256 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: 1.34
• LOG S: -1.44
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4