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

• ChemBase编号: 742819
• 分子式: C17H25N5O2S2
• 平均质量: 395.5427
• 单一同位素质量: 395.14496707
• SMILES: n1(c(nnc1CCNC(=O)c1sc(cc1)C)SCCN1CCOCC1)C
• Canonical SMILES: O=C(c1ccc(s1)C)NCCc1nnc(n1C)SCCN1CCOCC1
• InChI: InChI=1S/C17H25N5O2S2/c1-13-3-4-14(26-13)16(23)18-6-5-15-19-20-17(21(15)2)25-12-9-22-7-10-24-11-8-22/h3-4H,5-12H2,1-2H3,(H,18,23)
• InChIKey: JINRKKVBGITIDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.570666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.88973606
• LogD (pH = 7.4): 1.6141077
• Log P: 1.6386368
• 摩尔折射率: 108.215 cm^3
• 极化性: 40.231796 Å^3
• 极化表面积: 72.28 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1
• Log P: 0.45
• LOG S: -4.36
• 极化表面积: 72.28 Å^2