N,N-diethyl-2-{4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1H-1,2,3-triazol-1-yl}acetamide

• ChemBase编号: 360983
• 分子式: C18H26N6O2S
• 平均质量: 390.50304
• 单一同位素质量: 390.1837951
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N1CCN(CC1)Cc1cccs1)CC
• InChI: InChI=1S/C18H26N6O2S/c1-3-22(4-2)17(25)14-24-13-16(19-20-24)18(26)23-9-7-21(8-10-23)12-15-6-5-11-27-15/h5-6,11,13H,3-4,7-10,12,14H2,1-2H3
• InChIKey: KNGUPUVMZDMIKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-{4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1H-1,2,3-triazol-1-yl}acetamide
• IUPAC传统名: N,N-diethyl-2-{4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1,2,3-triazol-1-yl}acetamide
• 别名: N,N-diethyl-2-(4-{[4-(2-thienylmethyl)-1-piperazinyl]carbonyl}-1H-1,2,3-triazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.11734686
• LogD (pH = 7.4): 0.9557264
• Log P: 1.0205556
• 摩尔折射率: 116.5682 cm^3
• 极化性: 39.674145 Å^3
• 极化表面积: 74.57 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: 6
• 质子供体: 0
• Log P: 1.22
• LOG S: -1.42
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 5