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

• ChemBase编号: 489031
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: n1c(cc([nH]1)CN(Cc1cc(sc1)C(=O)C)C)C(C)(C)C
• Canonical SMILES: CN(Cc1csc(c1)C(=O)C)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C16H23N3OS/c1-11(20)14-6-12(10-21-14)8-19(5)9-13-7-15(18-17-13)16(2,3)4/h6-7,10H,8-9H2,1-5H3,(H,17,18)
• InChIKey: NVGPFWHWZKOIFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.301925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.69597
• LogD (pH = 7.4): 3.2501855
• Log P: 3.2647364
• 摩尔折射率: 88.3648 cm^3
• 极化性: 33.462257 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: 2.88
• LOG S: -2.88
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6