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

• ChemBase编号: 342358
• 分子式: C22H17ClFN5OS
• 平均质量: 453.9196832
• 单一同位素质量: 453.08263709
• SMILES: n1(c(nnc1CNC(=O)c1cc(Cl)ccc1)SCc1ccncc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CNC(=O)c2cccc(c2)Cl)nnc1SCc1ccncc1
• InChI: InChI=1S/C22H17ClFN5OS/c23-17-3-1-2-16(12-17)21(30)26-13-20-27-28-22(31-14-15-8-10-25-11-9-15)29(20)19-6-4-18(24)5-7-19/h1-12H,13-14H2,(H,26,30)
• InChIKey: IHKSFNWIKMJSTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.369239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9982564
• LogD (pH = 7.4): 4.108492
• Log P: 4.1101513
• 摩尔折射率: 131.8956 cm^3
• 极化性: 45.94849 Å^3
• 极化表面积: 72.7 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: 3.01
• LOG S: -7.63
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7