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

• ChemBase编号: 781427
• 分子式: C24H31N5S
• 平均质量: 421.60144
• 单一同位素质量: 421.23001702
• SMILES: n1(c(nnc1SCc1cnccc1)C1CCN(CC1)CC(C)C)Cc1ccccc1
• Canonical SMILES: CC(CN1CCC(CC1)c1nnc(n1Cc1ccccc1)SCc1cccnc1)C
• InChI: InChI=1S/C24H31N5S/c1-19(2)16-28-13-10-22(11-14-28)23-26-27-24(30-18-21-9-6-12-25-15-21)29(23)17-20-7-4-3-5-8-20/h3-9,12,15,19,22H,10-11,13-14,16-18H2,1-2H3
• InChIKey: HQOQLYASOIRDJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({4-benzyl-5-[1-(2-methylpropyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]pyridine
• IUPAC传统名: 3-[({4-benzyl-5-[1-(2-methylpropyl)piperidin-4-yl]-1,2,4-triazol-3-yl}sulfanyl)methyl]pyridine
• 别名: 3-({[4-benzyl-5-(1-isobutyl-4-piperidinyl)-4H-1,2,4-triazol-3-yl]thio}methyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9953938
• LogD (pH = 7.4): 2.4745188
• Log P: 4.411957
• 摩尔折射率: 127.3866 cm^3
• 极化性: 48.533817 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: 2.84
• LOG S: -5.54
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7