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

• ChemBase编号: 432541
• 分子式: C15H18N4S2
• 平均质量: 318.46022
• 单一同位素质量: 318.0972886
• SMILES: c1(c(n(nc1)C)C)CN(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CN(Cc1cnn(c1C)C)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C15H18N4S2/c1-11-12(7-16-19(11)3)8-18(2)9-13-10-21-15(17-13)14-5-4-6-20-14/h4-7,10H,8-9H2,1-3H3
• InChIKey: JZPWHWYJBXRMAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8229098
• LogD (pH = 7.4): 2.7635758
• Log P: 2.80872
• 摩尔折射率: 109.9441 cm^3
• 极化性: 34.02543 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -2.97
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5