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

• ChemBase编号: 484467
• 分子式: C29H30N4O2S
• 平均质量: 498.6391
• 单一同位素质量: 498.20894722
• SMILES: n1(c(nnc1CNC(=O)C(Cc1ccc(cc1)O)c1ccccc1)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)C(c2ccccc2)Cc2ccc(cc2)O)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C29H30N4O2S/c1-3-16-33-27(31-32-29(33)36-20-23-9-7-8-21(2)17-23)19-30-28(35)26(24-10-5-4-6-11-24)18-22-12-14-25(34)15-13-22/h3-15,17,26,34H,1,16,18-20H2,2H3,(H,30,35)
• InChIKey: KZJMLDDHFKZDCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.504658
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.96568
• LogD (pH = 7.4): 5.9623685
• Log P: 5.965749
• 摩尔折射率: 148.4411 cm^3
• 极化性: 56.190716 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.48
• LOG S: -6.6
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 11