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

• ChemBase编号: 554322
• 分子式: C23H26ClN5S
• 平均质量: 440.00404
• 单一同位素质量: 439.15974454
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(Cc2ncccc2)CC1)CC=C
• Canonical SMILES: C=CCn1c(SCc2cccc(c2)Cl)nnc1C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C23H26ClN5S/c1-2-12-29-22(26-27-23(29)30-17-18-6-5-7-20(24)15-18)19-9-13-28(14-10-19)16-21-8-3-4-11-25-21/h2-8,11,15,19H,1,9-10,12-14,16-17H2
• InChIKey: CIFGYBDMSTYHMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7047465
• LogD (pH = 7.4): 4.291032
• Log P: 4.58442
• 摩尔折射率: 127.0877 cm^3
• 极化性: 48.37386 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.07
• LOG S: -6.44
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8