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

• ChemBase编号: 337961
• 分子式: C22H24N4O2S
• 平均质量: 408.51656
• 单一同位素质量: 408.16199703
• SMILES: n1(c(nnc1CNC(=O)c1ccc(cc1)OC)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)c2ccc(cc2)OC)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C22H24N4O2S/c1-4-12-26-20(14-23-21(27)18-8-10-19(28-3)11-9-18)24-25-22(26)29-15-17-7-5-6-16(2)13-17/h4-11,13H,1,12,14-15H2,2-3H3,(H,23,27)
• InChIKey: ZZVMRTWZWFQDEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.887463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0100923
• LogD (pH = 7.4): 4.010118
• Log P: 4.0101185
• 摩尔折射率: 119.6015 cm^3
• 极化性: 44.59808 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -6.29
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8