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

• ChemBase编号: 718673
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2n(ccc2)C)CC1)Cc1ccccc1
• Canonical SMILES: Cn1cccc1C(=O)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-23-11-5-8-17(23)19(26)24-12-9-16(10-13-24)18-21-22-20(27)25(18)14-15-6-3-2-4-7-15/h2-8,11,16H,9-10,12-14H2,1H3,(H,22,27)
• InChIKey: YSYIJZKXOZZHIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.499121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1795425
• LogD (pH = 7.4): 2.179227
• Log P: 2.1795466
• 摩尔折射率: 102.8759 cm^3
• 极化性: 38.585545 Å^3
• 极化表面积: 69.94 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: -0.67
• LOG S: -2.6
• 极化表面积: 75.92 Å^2
• 可自由旋转的化学键: 4