1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 655284
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c(n(nc1C)c1ccccc1)C)CN1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C19H27N3O2/c1-15-18(13-21-11-6-9-19(24,14-23)10-12-21)16(2)22(20-15)17-7-4-3-5-8-17/h3-5,7-8,23-24H,6,9-14H2,1-2H3
• InChIKey: SUCBDBSWGSHLRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.836433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5946618
• LogD (pH = 7.4): 0.12280792
• Log P: 1.4004816
• 摩尔折射率: 97.2544 cm^3
• 极化性: 37.699085 Å^3
• 极化表面积: 61.52 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: 2
• Log P: 1.42
• LOG S: -1.81
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 4