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

• ChemBase编号: 778553
• 分子式: C24H22F4N4O2S
• 平均质量: 506.5156928
• 单一同位素质量: 506.13995984
• SMILES: n1(c(nnc1CNC(=O)/C=C\c1cc(F)ccc1)SCC1OCCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(/C=C\c1cccc(c1)F)NCc1nnc(n1c1cccc(c1)C(F)(F)F)SCC1CCCO1
• InChI: InChI=1S/C24H22F4N4O2S/c25-18-6-1-4-16(12-18)9-10-22(33)29-14-21-30-31-23(35-15-20-8-3-11-34-20)32(21)19-7-2-5-17(13-19)24(26,27)28/h1-2,4-7,9-10,12-13,20H,3,8,11,14-15H2,(H,29,33)/b10-9-
• InChIKey: TWTOIUKZXFEPHF-KTKRTIGZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.345962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6450787
• LogD (pH = 7.4): 4.6450925
• Log P: 4.6450934
• 摩尔折射率: 138.7632 cm^3
• 极化性: 47.522575 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.88
• LOG S: -8.38
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8