2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-{[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 583118
• 分子式: C14H23N5OS
• 平均质量: 309.43032
• 单一同位素质量: 309.16233138
• SMILES: n1c([nH]nc1CC)SCC(=O)NCC1CN(CC1)CC=C
• Canonical SMILES: C=CCN1CCC(C1)CNC(=O)CSc1[nH]nc(n1)CC
• InChI: InChI=1S/C14H23N5OS/c1-3-6-19-7-5-11(9-19)8-15-13(20)10-21-14-16-12(4-2)17-18-14/h3,11H,1,4-10H2,2H3,(H,15,20)(H,16,17,18)
• InChIKey: WKKQSTQCJPBEDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-{[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-{[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}acetamide
• 别名: N-[(1-allylpyrrolidin-3-yl)methyl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetamide

理论计算性质

Provided by Chembridge

• Log P: 0.95
• LOG S: -2.27
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 88.0861 cm^3
• 极化性: 33.118385 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 8.121037
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4893557
• LogD (pH = 7.4): 0.20011847
• Log P: 0.61113966