4-ethyl-3-{1-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 645692
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2nc(sc2)c2ccccc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N5OS/c1-2-24-17(21-22-19(24)25)14-8-10-23(11-9-14)12-16-13-26-18(20-16)15-6-4-3-5-7-15/h3-7,13-14H,2,8-12H2,1H3,(H,22,25)
• InChIKey: FFJYUULNWPTWDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.51121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.82549524
• LogD (pH = 7.4): 2.5272162
• Log P: 2.9967594
• 摩尔折射率: 112.9376 cm^3
• 极化性: 39.93269 Å^3
• 极化表面积: 60.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.62
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5