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

• ChemBase编号: 681854
• 分子式: C16H19N5S
• 平均质量: 313.42056
• 单一同位素质量: 313.13611663
• SMILES: c1([nH]nc(c1)CN(Cc1sc(c2n[nH]cc2)cc1)C)C1CC1
• Canonical SMILES: CN(Cc1ccc(s1)c1n[nH]cc1)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C16H19N5S/c1-21(9-12-8-15(20-18-12)11-2-3-11)10-13-4-5-16(22-13)14-6-7-17-19-14/h4-8,11H,2-3,9-10H2,1H3,(H,17,19)(H,18,20)
• InChIKey: JBMAGFXSDZFMBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.899528
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4074142
• LogD (pH = 7.4): 2.755784
• Log P: 2.8949494
• 摩尔折射率: 89.8472 cm^3
• 极化性: 34.919247 Å^3
• 极化表面积: 60.6 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: 2
• Log P: 2.83
• LOG S: -2.9
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 6