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

• ChemBase编号: 472988
• 分子式: C19H27N5O2S
• 平均质量: 389.51498
• 单一同位素质量: 389.18854613
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(cc1)C)SCCN1CCOCC1)C
• Canonical SMILES: O=C(c1ccc(cc1)C)NCCc1nnc(n1C)SCCN1CCOCC1
• InChI: InChI=1S/C19H27N5O2S/c1-15-3-5-16(6-4-15)18(25)20-8-7-17-21-22-19(23(17)2)27-14-11-24-9-12-26-13-10-24/h3-6H,7-14H2,1-2H3,(H,20,25)
• InChIKey: QYRMAUYHNZIKSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-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-methyl-N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)ethyl]benzamide
• 别名: 4-methyl-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: 15.237908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.84441507
• LogD (pH = 7.4): 1.5687869
• Log P: 1.5933161
• 摩尔折射率: 111.31 cm^3
• 极化性: 41.520313 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.38
• LOG S: -4.29
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8