[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]({[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl})methylamine

• ChemBase编号: 850322
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(c(n(nc1)C)C)CN(Cc1sc(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CN(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C18H22N4OS/c1-13-15(9-20-22(13)3)11-21(2)12-17-10-19-18(24-17)14-6-5-7-16(8-14)23-4/h5-10H,11-12H2,1-4H3
• InChIKey: JNXVKYOOPDQNAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl]({[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl})methylamine
• IUPAC传统名: [(1,5-dimethylpyrazol-4-yl)methyl]({[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl})methylamine
• 别名: 1-(1,5-dimethyl-1H-pyrazol-4-yl)-N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0010284
• LogD (pH = 7.4): 2.608601
• Log P: 2.9248683
• 摩尔折射率: 119.8237 cm^3
• 极化性: 37.868397 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.63
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6