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

• ChemBase编号: 792909
• 分子式: C18H25N5O2S2
• 平均质量: 407.5534
• 单一同位素质量: 407.14496707
• SMILES: n1(c(nnc1CCNC(=O)/C=C/c1sccc1)SCCN1CCOCC1)C
• Canonical SMILES: O=C(/C=C/c1cccs1)NCCc1nnc(n1C)SCCN1CCOCC1
• InChI: InChI=1S/C18H25N5O2S2/c1-22-16(6-7-19-17(24)5-4-15-3-2-13-26-15)20-21-18(22)27-14-10-23-8-11-25-12-9-23/h2-5,13H,6-12,14H2,1H3,(H,19,24)/b5-4+
• InChIKey: UWPHZGORWVOVAF-SNAWJCMRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177469
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7491323
• LogD (pH = 7.4): 1.4735044
• Log P: 1.4980335
• 摩尔折射率: 112.9044 cm^3
• 极化性: 42.163372 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 0.7
• LOG S: -4.38
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9