(2-methoxyethyl)[(3-methyl-1H-pyrazol-5-yl)methyl](thiophen-2-ylmethyl)amine

• ChemBase编号: 743442
• 分子式: C13H19N3OS
• 平均质量: 265.37446
• 单一同位素质量: 265.12488324
• SMILES: c1([nH]nc(c1)C)CN(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(Cc1[nH]nc(c1)C)Cc1cccs1
• InChI: InChI=1S/C13H19N3OS/c1-11-8-12(15-14-11)9-16(5-6-17-2)10-13-4-3-7-18-13/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,14,15)
• InChIKey: RLCSSVCEHXIWDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(3-methyl-1H-pyrazol-5-yl)methyl](thiophen-2-ylmethyl)amine
• IUPAC传统名: (2-methoxyethyl)[(5-methyl-2H-pyrazol-3-yl)methyl](thiophen-2-ylmethyl)amine
• 别名: (2-methoxyethyl)[(3-methyl-1H-pyrazol-5-yl)methyl](2-thienylmethyl)amine

理论计算性质

JChem

• Log P: 1.8605769
• 摩尔折射率: 75.3031 cm^3
• 极化性: 28.567598 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.608866
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.16859145
• LogD (pH = 7.4): 1.6521999

Provided by Chembridge

• Log P: 2.04
• LOG S: -1.87
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1