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

• ChemBase编号: 769993
• 分子式: C18H20ClN3OS
• 平均质量: 361.8889
• 单一同位素质量: 361.10156096
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN(Cc1sccc1)CCO
• Canonical SMILES: OCCN(Cc1cn(nc1c1cccc(c1)Cl)C)Cc1cccs1
• InChI: InChI=1S/C18H20ClN3OS/c1-21-11-15(18(20-21)14-4-2-5-16(19)10-14)12-22(7-8-23)13-17-6-3-9-24-17/h2-6,9-11,23H,7-8,12-13H2,1H3
• InChIKey: UQHLCJBGNFXAFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.5919075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2103157
• LogD (pH = 7.4): 2.9821687
• Log P: 3.9268756
• 摩尔折射率: 110.8679 cm^3
• 极化性: 39.45771 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -2.58
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7