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

• ChemBase编号: 332015
• 分子式: C20H26FN5O2S
• 平均质量: 419.5161432
• 单一同位素质量: 419.17912432
• SMILES: n1(c(nnc1CCNC(=O)/C=C/c1cc(F)ccc1)SCCN1CCOCC1)C
• Canonical SMILES: O=C(/C=C/c1cccc(c1)F)NCCc1nnc(n1C)SCCN1CCOCC1
• InChI: InChI=1S/C20H26FN5O2S/c1-25-18(23-24-20(25)29-14-11-26-9-12-28-13-10-26)7-8-22-19(27)6-5-16-3-2-4-17(21)15-16/h2-6,15H,7-14H2,1H3,(H,22,27)/b6-5+
• InChIKey: FSANINVLLQMOCA-AATRIKPKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.661174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9789528
• LogD (pH = 7.4): 1.703325
• Log P: 1.7278541
• 摩尔折射率: 116.2309 cm^3
• 极化性: 43.166477 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -4.83
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9