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

• ChemBase编号: 721724
• 分子式: C19H27N5O3S
• 平均质量: 405.51438
• 单一同位素质量: 405.18346075
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(cc1)OC)SCCN1CCOCC1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc(n1C)SCCN1CCOCC1
• InChI: InChI=1S/C19H27N5O3S/c1-23-17(7-8-20-18(25)15-3-5-16(26-2)6-4-15)21-22-19(23)28-14-11-24-9-12-27-13-10-24/h3-6H,7-14H2,1-2H3,(H,20,25)
• InChIKey: KZJSDAJCOGZKSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.072066
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.17332238
• LogD (pH = 7.4): 0.89769423
• Log P: 0.9222234
• 摩尔折射率: 112.732 cm^3
• 极化性: 42.291897 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.59
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8