methyl({[5-(oxolan-2-yl)thiophen-2-yl]methyl})[2-(1H-pyrazol-1-yl)ethyl]amine

• ChemBase编号: 590113
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: s1c(ccc1CN(CCn1nccc1)C)C1OCCC1
• Canonical SMILES: CN(Cc1ccc(s1)C1CCCO1)CCn1cccn1
• InChI: InChI=1S/C15H21N3OS/c1-17(9-10-18-8-3-7-16-18)12-13-5-6-15(20-13)14-4-2-11-19-14/h3,5-8,14H,2,4,9-12H2,1H3
• InChIKey: NAPUUPZNNRYNFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(oxolan-2-yl)thiophen-2-yl]methyl})[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC传统名: methyl({[5-(oxolan-2-yl)thiophen-2-yl]methyl})[2-(pyrazol-1-yl)ethyl]amine
• 别名: N-methyl-2-(1H-pyrazol-1-yl)-N-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.061299503
• LogD (pH = 7.4): 1.7121711
• Log P: 2.5308857
• 摩尔折射率: 93.0454 cm^3
• 极化性: 31.52255 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 1.97
• LOG S: -2.0
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6