[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)(1,3-thiazol-4-ylmethyl)amine

• ChemBase编号: 509423
• 分子式: C12H18N4S
• 平均质量: 250.36312
• 单一同位素质量: 250.1252176
• SMILES: c1(c([nH]nc1C)C)CCN(Cc1ncsc1)C
• Canonical SMILES: CN(Cc1ncsc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C12H18N4S/c1-9-12(10(2)15-14-9)4-5-16(3)6-11-7-17-8-13-11/h7-8H,4-6H2,1-3H3,(H,14,15)
• InChIKey: IEOLNZJJWIDJED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)(1,3-thiazol-4-ylmethyl)amine
• IUPAC传统名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)(1,3-thiazol-4-ylmethyl)amine
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)ethanamine

理论计算性质

JChem

• Acid pKa: 16.278568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42040998
• LogD (pH = 7.4): 1.0823883
• Log P: 1.3031571
• 摩尔折射率: 72.0831 cm^3
• 极化性: 26.844114 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 1.32
• LOG S: -1.15
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5