(2E)-N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-3-(3-fluorophenyl)prop-2-enamide

• ChemBase编号: 334789
• 分子式: C24H25FN4O2S
• 平均质量: 452.5443032
• 单一同位素质量: 452.16822528
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1cc(F)ccc1)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: O=C(/C=C/c1cccc(c1)F)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C24H25FN4O2S/c25-20-9-4-8-18(14-20)11-12-23(30)26-15-22-27-28-24(32-17-21-10-5-13-31-21)29(22)16-19-6-2-1-3-7-19/h1-4,6-9,11-12,14,21H,5,10,13,15-17H2,(H,26,30)/b12-11+
• InChIKey: ISZFKMGTYOTRFH-VAWYXSNFSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-3-(3-fluorophenyl)prop-2-enamide
• IUPAC传统名: (2E)-N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-3-(3-fluorophenyl)prop-2-enamide
• 别名: (2E)-N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-(3-fluorophenyl)acrylamide

理论计算性质

JChem

• Acid pKa: 14.634263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.833733
• LogD (pH = 7.4): 3.833759
• Log P: 3.8337595
• 摩尔折射率: 127.3052 cm^3
• 极化性: 47.52287 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -6.61
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9