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

• ChemBase编号: 595625
• 分子式: C15H19N5S
• 平均质量: 301.40986
• 单一同位素质量: 301.13611663
• SMILES: c1(sc(cc1)CN(CCc1cn(nc1)C)C)c1n[nH]cc1
• Canonical SMILES: CN(Cc1ccc(s1)c1n[nH]cc1)CCc1cnn(c1)C
• InChI: InChI=1S/C15H19N5S/c1-19(8-6-12-9-17-20(2)10-12)11-13-3-4-15(21-13)14-5-7-16-18-14/h3-5,7,9-10H,6,8,11H2,1-2H3,(H,16,18)
• InChIKey: FHAIYIPMTYEXQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl[2-(1-methylpyrazol-4-yl)ethyl]{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-2-(1-methyl-1H-pyrazol-4-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): -0.60636777
• LogD (pH = 7.4): 0.97962934
• Log P: 2.602484
• 摩尔折射率: 97.9973 cm^3
• 极化性: 33.730465 Å^3
• 极化表面积: 49.74 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: 1.87
• LOG S: -1.99
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6