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

• ChemBase编号: 531955
• 分子式: C23H33N5S
• 平均质量: 411.60662
• 单一同位素质量: 411.24566708
• SMILES: n1(c(nnc1SCC1CCCCC1)C1CCN(Cc2ncccc2)CC1)CC=C
• Canonical SMILES: C=CCn1c(SCC2CCCCC2)nnc1C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C23H33N5S/c1-2-14-28-22(25-26-23(28)29-18-19-8-4-3-5-9-19)20-11-15-27(16-12-20)17-21-10-6-7-13-24-21/h2,6-7,10,13,19-20H,1,3-5,8-9,11-12,14-18H2
• InChIKey: WVHXIQVPWHRDRY-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]pyridine
• 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]pyridine
• 别名: 2-[(4-{4-allyl-5-[(cyclohexylmethyl)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): 2.489348
• LogD (pH = 7.4): 4.076206
• Log P: 4.3701854
• 摩尔折射率: 123.4153 cm^3
• 极化性: 47.249466 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: 3.44
• LOG S: -5.96
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8