N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl]-4-fluorobenzamide

• ChemBase编号: 822785
• 分子式: C21H24FN5O2S
• 平均质量: 429.5109632
• 单一同位素质量: 429.16347425
• SMILES: n1(c(nnc1CNC(=O)c1ccc(cc1)F)SCCN(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)c2ccc(cc2)F)nnc1SCCN(C)C
• InChI: InChI=1S/C21H24FN5O2S/c1-26(2)11-12-30-21-25-24-19(27(21)17-5-4-6-18(13-17)29-3)14-23-20(28)15-7-9-16(22)10-8-15/h4-10,13H,11-12,14H2,1-3H3,(H,23,28)
• InChIKey: LUUZFSUQTANUOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.56334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.091674194
• LogD (pH = 7.4): 1.6727911
• Log P: 2.7043715
• 摩尔折射率: 129.2714 cm^3
• 极化性: 44.94725 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.16
• LOG S: -5.0
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7