4-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-imidazol-2-one

• ChemBase编号: 423356
• 分子式: C12H16N6O2
• 平均质量: 276.29444
• 单一同位素质量: 276.13347378
• SMILES: c1(C(=O)N2CCC(c3nc(n[nH]3)C)CC2)[nH]c(=O)[nH]c1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCN(CC1)C(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C12H16N6O2/c1-7-14-10(17-16-7)8-2-4-18(5-3-8)11(19)9-6-13-12(20)15-9/h6,8H,2-5H2,1H3,(H2,13,15,20)(H,14,16,17)
• InChIKey: ALXJAAJECIAUEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.82907
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.23984544
• LogD (pH = 7.4): 0.22466174
• Log P: 0.24015383
• 摩尔折射率: 72.9883 cm^3
• 极化性: 26.557241 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.2
• LOG S: -2.35
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 2