4-{[4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2-ethoxyphenol

• ChemBase编号: 764767
• 分子式: C26H31ClN4O2S
• 平均质量: 499.06794
• 单一同位素质量: 498.18562493
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(Cc2cc(c(cc2)O)OCC)CC1)CC=C
• Canonical SMILES: C=CCn1c(nnc1C1CCN(CC1)Cc1ccc(c(c1)OCC)O)SCc1cccc(c1)Cl
• InChI: InChI=1S/C26H31ClN4O2S/c1-3-12-31-25(28-29-26(31)34-18-20-6-5-7-22(27)15-20)21-10-13-30(14-11-21)17-19-8-9-23(32)24(16-19)33-4-2/h3,5-9,15-16,21,32H,1,4,10-14,17-18H2,2H3
• InChIKey: QOLBHKOIFCDZQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2-ethoxyphenol
• IUPAC传统名: 4-{[4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-2-ethoxyphenol
• 别名: 4-[(4-{4-allyl-5-[(3-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}-1-piperidinyl)methyl]-2-ethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.923666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0507662
• LogD (pH = 7.4): 4.8217626
• Log P: 5.5128083
• 摩尔折射率: 142.9595 cm^3
• 极化性: 54.236103 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.28
• LOG S: -7.56
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 8