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

• ChemBase编号: 492418
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C14H19N5O2/c1-9-11(14(21)18-17-9)7-12(20)19-6-2-3-10(8-19)13-15-4-5-16-13/h4-5,10H,2-3,6-8H2,1H3,(H,15,16)(H2,17,18,21)
• InChIKey: ANJGZINBFDHMKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9335675
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7718421
• LogD (pH = 7.4): -1.1641092
• Log P: -1.1595857
• 摩尔折射率: 88.7375 cm^3
• 极化性: 29.30357 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.23
• LOG S: -2.82
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 3