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

• ChemBase编号: 620752
• 分子式: C15H18N4S2
• 平均质量: 318.46022
• 单一同位素质量: 318.0972886
• SMILES: c1(sc(cc1)CN(CCc1c(ncs1)C)C)c1n[nH]cc1
• Canonical SMILES: CN(Cc1ccc(s1)c1n[nH]cc1)CCc1scnc1C
• InChI: InChI=1S/C15H18N4S2/c1-11-14(20-10-16-11)6-8-19(2)9-12-3-4-15(21-12)13-5-7-17-18-13/h3-5,7,10H,6,8-9H2,1-2H3,(H,17,18)
• InChIKey: QRPOHWOXJKGWJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.381219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.085358694
• LogD (pH = 7.4): 1.5244445
• Log P: 3.0972264
• 摩尔折射率: 88.7883 cm^3
• 极化性: 34.68624 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.6
• LOG S: -2.73
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6