(2E)-3-(4-methoxyphenyl)-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: 393609
• 分子式: C21H29N5O3S
• 平均质量: 431.55166
• 单一同位素质量: 431.19911081
• SMILES: n1(c(nnc1CCNC(=O)/C=C/c1ccc(cc1)OC)SCCN1CCOCC1)C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)NCCc1nnc(n1C)SCCN1CCOCC1
• InChI: InChI=1S/C21H29N5O3S/c1-25-19(23-24-21(25)30-16-13-26-11-14-29-15-12-26)9-10-22-20(27)8-5-17-3-6-18(28-2)7-4-17/h3-8H,9-16H2,1-2H3,(H,22,27)/b8-5+
• InChIKey: KBEKFUUTZYWBHV-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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: 15.212119
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6785796
• LogD (pH = 7.4): 1.4029518
• Log P: 1.4274809
• 摩尔折射率: 122.4777 cm^3
• 极化性: 46.004868 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.74
• LOG S: -4.3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 9