2-ethoxy-5-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}pyridine

• ChemBase编号: 334072
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2cnc(cc2)OCC)CCC1
• Canonical SMILES: CCOc1ccc(cn1)CN1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C15H21N5O/c1-3-21-14-7-6-12(9-16-14)10-20-8-4-5-13(20)15-17-11(2)18-19-15/h6-7,9,13H,3-5,8,10H2,1-2H3,(H,17,18,19)
• InChIKey: IDVLLUADVRXFON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}pyridine
• IUPAC传统名: 2-ethoxy-5-{[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl}pyridine
• 别名: 2-ethoxy-5-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}pyridine

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.360326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3788421
• LogD (pH = 7.4): 2.0049975
• Log P: 2.06987
• 摩尔折射率: 82.6809 cm^3
• 极化性: 31.078056 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -0.97
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5