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

• ChemBase编号: 788493
• 分子式: C23H18FN5O3S
• 平均质量: 463.4841232
• 单一同位素质量: 463.11143868
• SMILES: n1(c(nnc1CNC(=O)c1cc2c(OCO2)cc1)SCc1ccncc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCc1ccncc1
• InChI: InChI=1S/C23H18FN5O3S/c24-17-2-4-18(5-3-17)29-21(27-28-23(29)33-13-15-7-9-25-10-8-15)12-26-22(30)16-1-6-19-20(11-16)32-14-31-19/h1-11H,12-14H2,(H,26,30)
• InChIKey: IIPLNRPYCZBDMK-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}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-{[4-(4-fluorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-({4-(4-fluorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.41691
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.017445
• LogD (pH = 7.4): 3.1276805
• Log P: 3.12934
• 摩尔折射率: 132.8577 cm^3
• 极化性: 46.564808 Å^3
• 极化表面积: 91.16 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: 7
• 质子供体: 1
• Log P: 1.88
• LOG S: -6.34
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 7