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

• ChemBase编号: 448978
• 分子式: C19H18N4S2
• 平均质量: 366.50302
• 单一同位素质量: 366.0972886
• SMILES: c1(c2[nH]ncc2)sc(cc1)CN(Cc1cscc1)Cc1cnccc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1ccc(s1)c1ccn[nH]1)Cc1cscc1
• InChI: InChI=1S/C19H18N4S2/c1-2-15(10-20-7-1)11-23(12-16-6-9-24-14-16)13-17-3-4-19(25-17)18-5-8-21-22-18/h1-10,14H,11-13H2,(H,21,22)
• InChIKey: OMXGGLZMGXCAQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.097918
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4396966
• LogD (pH = 7.4): 3.1678722
• Log P: 3.7073562
• 摩尔折射率: 104.1499 cm^3
• 极化性: 40.727547 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.67
• LOG S: -2.7
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7