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

• ChemBase编号: 531800
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c1(n(nc(c1)C)C)CN(Cc1cscc1)Cc1occc1
• Canonical SMILES: Cc1cc(n(n1)C)CN(Cc1ccsc1)Cc1ccco1
• InChI: InChI=1S/C16H19N3OS/c1-13-8-15(18(2)17-13)10-19(9-14-5-7-21-12-14)11-16-4-3-6-20-16/h3-8,12H,9-11H2,1-2H3
• InChIKey: WCOIWFARGJIDTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-5-yl)methyl](furan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: [(2,5-dimethylpyrazol-3-yl)methyl](furan-2-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: 1-(1,3-dimethyl-1H-pyrazol-5-yl)-N-(2-furylmethyl)-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5170414
• LogD (pH = 7.4): 2.6142936
• Log P: 2.6835089
• 摩尔折射率: 96.695 cm^3
• 极化性: 32.40432 Å^3
• 极化表面积: 34.2 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: 2.85
• LOG S: -2.82
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 6