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

• ChemBase编号: 415372
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1(c(cn[nH]1)CNCc1c(c(c(cc1C)C)CO)C)c1sccc1
• Canonical SMILES: OCc1c(C)cc(c(c1C)CNCc1cn[nH]c1c1cccs1)C
• InChI: InChI=1S/C19H23N3OS/c1-12-7-13(2)17(11-23)14(3)16(12)10-20-8-15-9-21-22-19(15)18-5-4-6-24-18/h4-7,9,20,23H,8,10-11H2,1-3H3,(H,21,22)
• InChIKey: BVTIWPPWPRMUCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.659182
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.6510204
• LogD (pH = 7.4): 2.1369865
• Log P: 3.3085635
• 摩尔折射率: 101.4491 cm^3
• 极化性: 39.302597 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.79
• LOG S: -3.06
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 6