4-fluoro-N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]ethyl}benzamide

• ChemBase编号: 618439
• 分子式: C22H22F2N4O2S
• 平均质量: 444.4974864
• 单一同位素质量: 444.1431534
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(cc1)F)SCC1OCCC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCc1nnc(n1c1ccccc1F)SCC1CCCO1
• InChI: InChI=1S/C22H22F2N4O2S/c23-16-9-7-15(8-10-16)21(29)25-12-11-20-26-27-22(31-14-17-4-3-13-30-17)28(20)19-6-2-1-5-18(19)24/h1-2,5-10,17H,3-4,11-14H2,(H,25,29)
• InChIKey: TWEBLEIDMIIDSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]ethyl}benzamide
• IUPAC传统名: 4-fluoro-N-{2-[4-(2-fluorophenyl)-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]ethyl}benzamide
• 别名: 4-fluoro-N-(2-{4-(2-fluorophenyl)-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.761331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6416762
• LogD (pH = 7.4): 3.6417017
• Log P: 3.641702
• 摩尔折射率: 127.9596 cm^3
• 极化性: 44.263412 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -7.32
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8