methyl({[3-(5-methylthiophen-2-yl)-1H-pyrazol-5-yl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 601563
• 分子式: C16H18N4S
• 平均质量: 298.40592
• 单一同位素质量: 298.1252176
• SMILES: c1(n[nH]c(c1)CN(Cc1cnccc1)C)c1sc(cc1)C
• Canonical SMILES: CN(Cc1cccnc1)Cc1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C16H18N4S/c1-12-5-6-16(21-12)15-8-14(18-19-15)11-20(2)10-13-4-3-7-17-9-13/h3-9H,10-11H2,1-2H3,(H,18,19)
• InChIKey: QRTYHEOCBHLNAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(5-methylthiophen-2-yl)-1H-pyrazol-5-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: methyl({[5-(5-methylthiophen-2-yl)-2H-pyrazol-3-yl]methyl})(pyridin-3-ylmethyl)amine
• 别名: N-methyl-1-[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 12.902425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.430744
• LogD (pH = 7.4): 2.9015248
• Log P: 3.101713
• 摩尔折射率: 87.3317 cm^3
• 极化性: 34.268913 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: 2.86
• LOG S: -3.31
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5