1-[3-(diethylamino)pyrrolidin-1-yl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 726185
• 分子式: C14H25N5OS
• 平均质量: 311.4462
• 单一同位素质量: 311.17798145
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)CSc1[nH]nc(n1)CC)CC
• InChI: InChI=1S/C14H25N5OS/c1-4-12-15-14(17-16-12)21-10-13(20)19-8-7-11(9-19)18(5-2)6-3/h11H,4-10H2,1-3H3,(H,15,16,17)
• InChIKey: NXNWURQIXMYNNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(diethylamino)pyrrolidin-1-yl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[3-(diethylamino)pyrrolidin-1-yl]-2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: N,N-diethyl-1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 8.214378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7575055
• LogD (pH = 7.4): -0.3088115
• Log P: 0.42226887
• 摩尔折射率: 88.3337 cm^3
• 极化性: 33.362747 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7