2-{[4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-6-methylpyridine

• ChemBase编号: 451328
• 分子式: C24H28ClN5S
• 平均质量: 454.03062
• 单一同位素质量: 453.1753946
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(Cc2nc(ccc2)C)CC1)CC=C
• Canonical SMILES: C=CCn1c(SCc2cccc(c2)Cl)nnc1C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C24H28ClN5S/c1-3-12-30-23(27-28-24(30)31-17-19-7-5-8-21(25)15-19)20-10-13-29(14-11-20)16-22-9-4-6-18(2)26-22/h3-9,15,20H,1,10-14,16-17H2,2H3
• InChIKey: QYXYNVFHIUEAIB-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}-6-methylpyridine
• 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}-6-methylpyridine
• 别名: 2-[(4-{4-allyl-5-[(3-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}-1-piperidinyl)methyl]-6-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7302325
• LogD (pH = 7.4): 4.3649225
• Log P: 4.7157903
• 摩尔折射率: 131.6792 cm^3
• 极化性: 50.13952 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: 3.57
• LOG S: -6.95
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8