3-[1-(3-methylbut-2-en-1-yl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 634658
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1(c(n[nH]c1=O)C1CN(CC=C(C)C)CCC1)c1ccccc1
• Canonical SMILES: CC(=CCN1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C18H24N4O/c1-14(2)10-12-21-11-6-7-15(13-21)17-19-20-18(23)22(17)16-8-4-3-5-9-16/h3-5,8-10,15H,6-7,11-13H2,1-2H3,(H,20,23)
• InChIKey: BQRKJONMNZYIGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-methylbut-2-en-1-yl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(3-methylbut-2-en-1-yl)piperidin-3-yl]-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-[1-(3-methyl-2-buten-1-yl)-3-piperidinyl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.642322
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3156111
• LogD (pH = 7.4): 2.9545293
• Log P: 3.3255556
• 摩尔折射率: 92.5304 cm^3
• 极化性: 35.31048 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.56
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4