2-{5-[pyridin-3-yl(pyrrolidin-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 752028
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(nc(nn1CCO)Cc1sccc1)C(N1CCCC1)c1cnccc1
• Canonical SMILES: OCCn1nc(nc1C(c1cccnc1)N1CCCC1)Cc1cccs1
• InChI: InChI=1S/C19H23N5OS/c25-11-10-24-19(21-17(22-24)13-16-6-4-12-26-16)18(23-8-1-2-9-23)15-5-3-7-20-14-15/h3-7,12,14,18,25H,1-2,8-11,13H2
• InChIKey: RZLGKKAVZNPGOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[pyridin-3-yl(pyrrolidin-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[pyridin-3-yl(pyrrolidin-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[5-[pyridin-3-yl(pyrrolidin-1-yl)methyl]-3-(2-thienylmethyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.384194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4677681
• LogD (pH = 7.4): 2.3157754
• Log P: 2.3506517
• 摩尔折射率: 114.2757 cm^3
• 极化性: 39.18447 Å^3
• 极化表面积: 67.07 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: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -0.69
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 7