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

• ChemBase编号: 829379
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c1(n[nH]c(c1)CN(CC1(O)CNCCOC1)C)c1sccc1
• Canonical SMILES: CN(CC1(O)CNCCOC1)Cc1[nH]nc(c1)c1cccs1
• InChI: InChI=1S/C15H22N4O2S/c1-19(10-15(20)9-16-4-5-21-11-15)8-12-7-13(18-17-12)14-3-2-6-22-14/h2-3,6-7,16,20H,4-5,8-11H2,1H3,(H,17,18)
• InChIKey: WZOBKBHMUARNSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.608106
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.4641495
• LogD (pH = 7.4): -1.2082971
• Log P: 0.6595813
• 摩尔折射率: 87.4707 cm^3
• 极化性: 35.117138 Å^3
• 极化表面积: 73.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.7
• LOG S: 0.26
• 极化表面积: 73.41 Å^2
• 可自由旋转的化学键: 5