N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}ethyl)-2,6-dimethoxybenzamide

• ChemBase编号: 725340
• 分子式: C22H22ClFN4O3S
• 平均质量: 476.9514832
• 单一同位素质量: 476.10851748
• SMILES: n1(c(nnc1CCNC(=O)c1c(OC)cccc1OC)SCC(=C)Cl)c1ccc(cc1)F
• Canonical SMILES: COc1cccc(c1C(=O)NCCc1nnc(n1c1ccc(cc1)F)SCC(=C)Cl)OC
• InChI: InChI=1S/C22H22ClFN4O3S/c1-14(23)13-32-22-27-26-19(28(22)16-9-7-15(24)8-10-16)11-12-25-21(29)20-17(30-2)5-4-6-18(20)31-3/h4-10H,1,11-13H2,2-3H3,(H,25,29)
• InChIKey: DTAMFQGMDZYRBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl}ethyl)-2,6-dimethoxybenzamide
• IUPAC传统名: N-(2-{5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl}ethyl)-2,6-dimethoxybenzamide
• 别名: N-{2-[5-[(2-chloro-2-propen-1-yl)thio]-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]ethyl}-2,6-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.381857
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7330554
• LogD (pH = 7.4): 3.7330806
• Log P: 3.7330813
• 摩尔折射率: 136.2938 cm^3
• 极化性: 47.578552 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.38
• LOG S: -7.13
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8