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

• ChemBase编号: 774231
• 分子式: C26H27ClN6S
• 平均质量: 491.05078
• 单一同位素质量: 490.17064357
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(Cc2c3nccnc3ccc2)CC1)CC=C
• Canonical SMILES: C=CCn1c(nnc1C1CCN(CC1)Cc1cccc2c1nccn2)SCc1cccc(c1)Cl
• InChI: InChI=1S/C26H27ClN6S/c1-2-13-33-25(30-31-26(33)34-18-19-5-3-7-22(27)16-19)20-9-14-32(15-10-20)17-21-6-4-8-23-24(21)29-12-11-28-23/h2-8,11-12,16,20H,1,9-10,13-15,17-18H2
• InChIKey: BJXXBNZGUQPQST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.034137
• LogD (pH = 7.4): 3.7449818
• Log P: 5.046453
• 摩尔折射率: 141.1592 cm^3
• 极化性: 55.010616 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.71
• LOG S: -6.91
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 8