4-benzyl-3-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 738845
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2[nH]ccc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C19H21N5O2/c25-18(16-7-4-10-20-16)23-11-8-15(9-12-23)17-21-22-19(26)24(17)13-14-5-2-1-3-6-14/h1-7,10,15,20H,8-9,11-13H2,(H,22,26)
• InChIKey: AARDWYJAOISDIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-[1-(1H-pyrrol-2-ylcarbonyl)-4-piperidinyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.498882
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9558665
• LogD (pH = 7.4): 1.9555509
• Log P: 1.9558706
• 摩尔折射率: 97.9792 cm^3
• 极化性: 36.82796 Å^3
• 极化表面积: 80.8 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: 2
• Log P: -1.13
• LOG S: -2.11
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 4