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

• ChemBase编号: 667261
• 分子式: C25H31N5O2S
• 平均质量: 465.61094
• 单一同位素质量: 465.21984626
• SMILES: n1(c(nnc1CCNC(=O)C(c1ccccc1)c1ccccc1)SCCN1CCOCC1)C
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)NCCc1nnc(n1C)SCCN1CCOCC1
• InChI: InChI=1S/C25H31N5O2S/c1-29-22(27-28-25(29)33-19-16-30-14-17-32-18-15-30)12-13-26-24(31)23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,23H,12-19H2,1H3,(H,26,31)
• InChIKey: CNZLPNDQEZVYLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.226384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9879495
• LogD (pH = 7.4): 2.712321
• Log P: 2.7368503
• 摩尔折射率: 134.9897 cm^3
• 极化性: 51.39276 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.06
• LOG S: -5.11
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 10