2-({[4-(1H-pyrazol-1-yl)phenyl]methyl}(thiophen-3-ylmethyl)amino)butan-1-ol

• ChemBase编号: 527717
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: n1(nccc1)c1ccc(CN(Cc2cscc2)C(CO)CC)cc1
• Canonical SMILES: CCC(N(Cc1cscc1)Cc1ccc(cc1)n1cccn1)CO
• InChI: InChI=1S/C19H23N3OS/c1-2-18(14-23)21(13-17-8-11-24-15-17)12-16-4-6-19(7-5-16)22-10-3-9-20-22/h3-11,15,18,23H,2,12-14H2,1H3
• InChIKey: QTTSYZYVECSWSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[4-(1H-pyrazol-1-yl)phenyl]methyl}(thiophen-3-ylmethyl)amino)butan-1-ol
• IUPAC传统名: 2-({[4-(pyrazol-1-yl)phenyl]methyl}(thiophen-3-ylmethyl)amino)butan-1-ol
• 别名: 2-[[4-(1H-pyrazol-1-yl)benzyl](3-thienylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.111937
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6854086
• LogD (pH = 7.4): 2.3705618
• Log P: 3.7543716
• 摩尔折射率: 99.9159 cm^3
• 极化性: 38.844784 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -3.85
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 8