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

• ChemBase编号: 546874
• 分子式: C17H22N4O2S2
• 平均质量: 378.51218
• 单一同位素质量: 378.11841796
• SMILES: n1(c(nnc1CCNC(=O)/C=C/c1sccc1)SCC1OCCC1)C
• Canonical SMILES: O=C(/C=C/c1cccs1)NCCc1nnc(n1C)SCC1CCCO1
• InChI: InChI=1S/C17H22N4O2S2/c1-21-15(19-20-17(21)25-12-13-4-2-10-23-13)8-9-18-16(22)7-6-14-5-3-11-24-14/h3,5-7,11,13H,2,4,8-10,12H2,1H3,(H,18,22)/b7-6+
• InChIKey: TUKGHLBLVOQDGL-VOTSOKGWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.143723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1164222
• LogD (pH = 7.4): 2.1164777
• Log P: 2.1164784
• 摩尔折射率: 104.0655 cm^3
• 极化性: 38.799557 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -5.95
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8