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

• ChemBase编号: 616687
• 分子式: C25H27ClN6S2
• 平均质量: 511.10508
• 单一同位素质量: 510.14271457
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(Cc2n(c3nccs3)ccc2)CC1)CC=C
• Canonical SMILES: C=CCn1c(nnc1C1CCN(CC1)Cc1cccn1c1nccs1)SCc1cccc(c1)Cl
• InChI: InChI=1S/C25H27ClN6S2/c1-2-11-32-23(28-29-25(32)34-18-19-5-3-6-21(26)16-19)20-8-13-30(14-9-20)17-22-7-4-12-31(22)24-27-10-15-33-24/h2-7,10,12,15-16,20H,1,8-9,11,13-14,17-18H2
• InChIKey: ZOPMXNQJJDQOPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4639688
• LogD (pH = 7.4): 5.229892
• Log P: 5.9451833
• 摩尔折射率: 154.0784 cm^3
• 极化性: 54.36313 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.34
• LOG S: -7.52
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 9