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

• ChemBase编号: 401709
• 分子式: C23H20FN5OS
• 平均质量: 433.5012032
• 单一同位素质量: 433.13725951
• SMILES: n1(c(nnc1CNC(=O)c1cc(c2cc(F)ccc2)ccc1)SCc1ncccc1)C
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)C(=O)NCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C23H20FN5OS/c1-29-21(27-28-23(29)31-15-20-10-2-3-11-25-20)14-26-22(30)18-8-4-6-16(12-18)17-7-5-9-19(24)13-17/h2-13H,14-15H2,1H3,(H,26,30)
• InChIKey: QYUVGSIHNHPNQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.881585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3454742
• LogD (pH = 7.4): 3.3689806
• Log P: 3.3692892
• 摩尔折射率: 121.7063 cm^3
• 极化性: 46.490208 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: 2.14
• LOG S: -7.63
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7