N-(2-{5-[(2,3-dihydroxypropyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}ethyl)-3-(2-methoxyphenyl)propanamide

• ChemBase编号: 387120
• 分子式: C23H27FN4O4S
• 平均质量: 474.5482832
• 单一同位素质量: 474.17370458
• SMILES: n1(c(nnc1CCNC(=O)CCc1c(OC)cccc1)SCC(O)CO)c1ccc(cc1)F
• Canonical SMILES: OCC(CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)CCc1ccccc1OC)O
• InChI: InChI=1S/C23H27FN4O4S/c1-32-20-5-3-2-4-16(20)6-11-22(31)25-13-12-21-26-27-23(33-15-19(30)14-29)28(21)18-9-7-17(24)8-10-18/h2-5,7-10,19,29-30H,6,11-15H2,1H3,(H,25,31)
• InChIKey: IQHCQGQLMQCPFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5-[(2,3-dihydroxypropyl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}ethyl)-3-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-(2-{5-[(2,3-dihydroxypropyl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}ethyl)-3-(2-methoxyphenyl)propanamide
• 别名: N-{2-[5-[(2,3-dihydroxypropyl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]ethyl}-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.87918
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.02701
• LogD (pH = 7.4): 2.0270364
• Log P: 2.027037
• 摩尔折射率: 136.8589 cm^3
• 极化性: 48.591106 Å^3
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.46
• LOG S: -5.37
• 极化表面积: 109.5 Å^2
• 可自由旋转的化学键: 11