4-({[3-(ethoxymethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)pyridine

• ChemBase编号: 717646
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c1(n(nc(n1)COCC)C1CCN(CC1)C)CSc1ccncc1
• Canonical SMILES: CCOCc1nn(c(n1)CSc1ccncc1)C1CCN(CC1)C
• InChI: InChI=1S/C17H25N5OS/c1-3-23-12-16-19-17(13-24-15-4-8-18-9-5-15)22(20-16)14-6-10-21(2)11-7-14/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3
• InChIKey: PGTCULVYLWLOCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.778964
• LogD (pH = 7.4): 0.092389174
• Log P: 1.3113908
• 摩尔折射率: 110.1022 cm^3
• 极化性: 37.81752 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 1.31
• LOG S: -1.84
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7