4-(hydroxymethyl)-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}azepan-4-ol

• ChemBase编号: 827507
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: c1(sc(cc1)CN1CCC(O)(CO)CCC1)c1n[nH]cc1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1ccc(s1)c1cc[nH]n1
• InChI: InChI=1S/C15H21N3O2S/c19-11-15(20)5-1-8-18(9-6-15)10-12-2-3-14(21-12)13-4-7-16-17-13/h2-4,7,19-20H,1,5-6,8-11H2,(H,16,17)
• InChIKey: RXUHAWOILQHJGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.727449
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.878303
• LogD (pH = 7.4): -0.21543874
• Log P: 1.2305787
• 摩尔折射率: 84.2771 cm^3
• 极化性: 33.51959 Å^3
• 极化表面积: 72.38 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: 3
• Log P: 0.43
• LOG S: -0.8
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 4