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

• ChemBase编号: 817476
• 分子式: C24H28N4O2S
• 平均质量: 436.56972
• 单一同位素质量: 436.19329716
• SMILES: n1(c(nnc1CNC(=O)CCc1c(OC)cccc1)SCc1cc(ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(CNC(=O)CCc2ccccc2OC)nnc1SCc1cccc(c1)C
• InChI: InChI=1S/C24H28N4O2S/c1-4-14-28-22(26-27-24(28)31-17-19-9-7-8-18(2)15-19)16-25-23(29)13-12-20-10-5-6-11-21(20)30-3/h4-11,15H,1,12-14,16-17H2,2-3H3,(H,25,29)
• InChIKey: ARJDCTDLQBJOOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3026085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.434827
• LogD (pH = 7.4): 4.4348516
• Log P: 4.4348526
• 摩尔折射率: 128.2539 cm^3
• 极化性: 48.501095 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -6.5
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 10