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

• ChemBase编号: 565033
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)CC2C(=O)CCC2)CC1)C)c1ccccc1
• Canonical SMILES: O=C1CCCC1CC(=O)N1CCC(CC1)Cc1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C22H28N4O3/c1-24-22(29)26(18-7-3-2-4-8-18)20(23-24)14-16-10-12-25(13-11-16)21(28)15-17-6-5-9-19(17)27/h2-4,7-8,16-17H,5-6,9-15H2,1H3
• InChIKey: IXTNFNHKCOIUNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.348495
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3818579
• LogD (pH = 7.4): 2.3818583
• Log P: 2.3818583
• 摩尔折射率: 109.1528 cm^3
• 极化性: 41.962193 Å^3
• 极化表面积: 73.29 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: 0
• Log P: -0.11
• LOG S: -3.31
• 极化表面积: 77.2 Å^2
• 可自由旋转的化学键: 5