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

• ChemBase编号: 827064
• 分子式: C14H16N4S2
• 平均质量: 304.43364
• 单一同位素质量: 304.08163853
• SMILES: n1c(scc1CN(Cc1n[nH]c(c1)C)C)c1sccc1
• Canonical SMILES: CN(Cc1n[nH]c(c1)C)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C14H16N4S2/c1-10-6-11(17-16-10)7-18(2)8-12-9-20-14(15-12)13-4-3-5-19-13/h3-6,9H,7-8H2,1-2H3,(H,16,17)
• InChIKey: IAYOTMMKOKXMAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.48528
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4411516
• LogD (pH = 7.4): 2.7604585
• Log P: 2.766516
• 摩尔折射率: 94.2059 cm^3
• 极化性: 32.266716 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: 2.67
• LOG S: -3.37
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5