1-[4-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 702534
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: c1(c([nH]nc1C)C)CCN(Cc1cc(sc1)C(=O)C)C
• Canonical SMILES: CN(Cc1csc(c1)C(=O)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H21N3OS/c1-10-14(11(2)17-16-10)5-6-18(4)8-13-7-15(12(3)19)20-9-13/h7,9H,5-6,8H2,1-4H3,(H,16,17)
• InChIKey: WPLGPAIUTKHFSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)thiophen-2-yl]ethanone
• 别名: 1-(4-{[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.895415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07135712
• LogD (pH = 7.4): 1.610123
• Log P: 2.0334213
• 摩尔折射率: 84.6896 cm^3
• 极化性: 31.470282 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 2.14
• LOG S: -2.15
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6