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

• ChemBase编号: 385600
• 分子式: C25H25FN6O2S
• 平均质量: 492.5684032
• 单一同位素质量: 492.17437329
• SMILES: n1(c(nnc1CCNC(=O)c1c(n2nccc2)cccc1)SCC1OCCC1)c1c(F)cccc1
• Canonical SMILES: O=C(c1ccccc1n1cccn1)NCCc1nnc(n1c1ccccc1F)SCC1CCCO1
• InChI: InChI=1S/C25H25FN6O2S/c26-20-9-2-4-11-22(20)32-23(29-30-25(32)35-17-18-7-5-16-34-18)12-14-27-24(33)19-8-1-3-10-21(19)31-15-6-13-28-31/h1-4,6,8-11,13,15,18H,5,7,12,14,16-17H2,(H,27,33)
• InChIKey: HJYYOQQQHMYDIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.124437
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5847366
• LogD (pH = 7.4): 3.5848174
• Log P: 3.5848186
• 摩尔折射率: 146.1049 cm^3
• 极化性: 51.637516 Å^3
• 极化表面积: 86.86 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: 7
• 质子供体: 1
• Log P: 2.72
• LOG S: -8.0
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 9