[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)[(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 838509
• 分子式: C14H21N3S
• 平均质量: 263.40164
• 单一同位素质量: 263.14561869
• SMILES: c1(c([nH]nc1C)C)C(N(Cc1c(ccs1)C)C)C
• Canonical SMILES: CN(C(c1c(C)n[nH]c1C)C)Cc1sccc1C
• InChI: InChI=1S/C14H21N3S/c1-9-6-7-18-13(9)8-17(5)12(4)14-10(2)15-16-11(14)3/h6-7,12H,8H2,1-5H3,(H,15,16)
• InChIKey: OOEYUVJTYJBOES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: [1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(3-methyl-2-thienyl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 15.016444
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.21307138
• LogD (pH = 7.4): 1.9583594
• Log P: 3.117109
• 摩尔折射率: 78.9918 cm^3
• 极化性: 29.548025 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.15
• LOG S: -2.8
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4