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

• ChemBase编号: 740950
• 分子式: C21H31N5O3S
• 平均质量: 433.56754
• 单一同位素质量: 433.21476088
• SMILES: n1(c(nnc1CCNC(=O)CCc1c(OC)cccc1)SCCN1CCOCC1)C
• Canonical SMILES: COc1ccccc1CCC(=O)NCCc1nnc(n1C)SCCN1CCOCC1
• InChI: InChI=1S/C21H31N5O3S/c1-25-19(23-24-21(25)30-16-13-26-11-14-29-15-12-26)9-10-22-20(27)8-7-17-5-3-4-6-18(17)28-2/h3-6H,7-16H2,1-2H3,(H,22,27)
• InChIKey: NBXWSUFMTPRQPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.261098
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.59805655
• LogD (pH = 7.4): 1.3224283
• Log P: 1.3469574
• 摩尔折射率: 121.3844 cm^3
• 极化性: 46.17816 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.8
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 10