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

• ChemBase编号: 688956
• 分子式: C24H35N5S
• 平均质量: 425.6332
• 单一同位素质量: 425.26131715
• SMILES: n1(c(nnc1SCC1CCCCC1)C1CCN(Cc2nc(ccc2)C)CC1)CC=C
• Canonical SMILES: C=CCn1c(SCC2CCCCC2)nnc1C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C24H35N5S/c1-3-14-29-23(26-27-24(29)30-18-20-9-5-4-6-10-20)21-12-15-28(16-13-21)17-22-11-7-8-19(2)25-22/h3,7-8,11,20-21H,1,4-6,9-10,12-18H2,2H3
• InChIKey: XWGSIFXUQLLGRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-{5-[(cyclohexylmethyl)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-[(cyclohexylmethyl)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-[(cyclohexylmethyl)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): 2.514866
• LogD (pH = 7.4): 4.1500373
• Log P: 4.501556
• 摩尔折射率: 128.0068 cm^3
• 极化性: 49.01593 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: 3.94
• LOG S: -6.47
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8