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

• ChemBase编号: 474345
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2n(ccn2)C)CC1)Cc1ccccc1
• Canonical SMILES: Cn1ccnc1CN1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C19H24N6O/c1-23-12-9-20-17(23)14-24-10-7-16(8-11-24)18-21-22-19(26)25(18)13-15-5-3-2-4-6-15/h2-6,9,12,16H,7-8,10-11,13-14H2,1H3,(H,22,26)
• InChIKey: NVJOQPXZWZVSLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.499793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.053456012
• LogD (pH = 7.4): 1.5098759
• Log P: 1.7777622
• 摩尔折射率: 100.1923 cm^3
• 极化性: 38.209892 Å^3
• 极化表面积: 65.76 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: 0.38
• LOG S: -2.09
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 5