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

• ChemBase编号: 824719
• 分子式: C21H22N4OS2
• 平均质量: 410.55558
• 单一同位素质量: 410.12350334
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1sccc1)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)/C=C/c2cccs2)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C21H22N4OS2/c1-3-11-25-19(14-22-20(26)10-9-18-8-5-12-27-18)23-24-21(25)28-15-17-7-4-6-16(2)13-17/h3-10,12-13H,1,11,14-15H2,2H3,(H,22,26)/b10-9+
• InChIKey: LNPPWBJTHRIZIR-MDZDMXLPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.031876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5859027
• LogD (pH = 7.4): 4.5859284
• Log P: 4.5859284
• 摩尔折射率: 119.7739 cm^3
• 极化性: 44.46616 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -7.19
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 9