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

• ChemBase编号: 362396
• 分子式: C21H25N5O2S2
• 平均质量: 443.5855
• 单一同位素质量: 443.14496707
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1sccc1)SCCN(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)/C=C/c2cccs2)nnc1SCCN(C)C
• InChI: InChI=1S/C21H25N5O2S2/c1-25(2)11-13-30-21-24-23-19(26(21)16-6-4-7-17(14-16)28-3)15-22-20(27)10-9-18-8-5-12-29-18/h4-10,12,14H,11,13,15H2,1-3H3,(H,22,27)/b10-9+
• InChIKey: MFQOZOGXHBSJPI-MDZDMXLPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.127593
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18376252
• LogD (pH = 7.4): 1.9482281
• Log P: 2.9798086
• 摩尔折射率: 135.6906 cm^3
• 极化性: 47.66906 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -5.28
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8