N-{[4-(4-fluorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide

• ChemBase编号: 343590
• 分子式: C20H16FN5O2S
• 平均质量: 409.4367432
• 单一同位素质量: 409.100874
• SMILES: n1(c(nnc1CNC(=O)c1occc1)SCc1ccncc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CNC(=O)c2ccco2)nnc1SCc1ccncc1
• InChI: InChI=1S/C20H16FN5O2S/c21-15-3-5-16(6-4-15)26-18(12-23-19(27)17-2-1-11-28-17)24-25-20(26)29-13-14-7-9-22-10-8-14/h1-11H,12-13H2,(H,23,27)
• InChIKey: NINDPLIZDXIXRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-fluorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-{[4-(4-fluorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide
• 别名: N-({4-(4-fluorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.836303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4544585
• LogD (pH = 7.4): 2.5646937
• Log P: 2.566353
• 摩尔折射率: 119.4817 cm^3
• 极化性: 40.973152 Å^3
• 极化表面积: 85.84 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: 6
• 质子供体: 1
• Log P: 1.27
• LOG S: -6.1
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7