2-{5-[3-(morpholin-4-yl)butyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 391403
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: n1(nc(nc1CCC(N1CCOCC1)C)Cc1sccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1CCC(N1CCOCC1)C)Cc1cccs1
• InChI: InChI=1S/C17H24N4O3S/c1-13(20-6-8-24-9-7-20)4-5-16-18-15(11-14-3-2-10-25-14)19-21(16)12-17(22)23/h2-3,10,13H,4-9,11-12H2,1H3,(H,22,23)
• InChIKey: ZWDGIHDNJHKXTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[3-(morpholin-4-yl)butyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[3-(morpholin-4-yl)butyl]-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl}acetic acid
• 别名: [5-(3-morpholin-4-ylbutyl)-3-(2-thienylmethyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.9863284
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.62513834
• LogD (pH = 7.4): -0.9768736
• Log P: -0.63640684
• 摩尔折射率: 107.2737 cm^3
• 极化性: 36.66952 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.06
• LOG S: -4.83
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 8