2-phenyl-5-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 832650
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(c1[nH]n(c(=O)c1)c1ccccc1)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C18H19N5O2/c24-17-11-16(21-23(17)14-6-2-1-3-7-14)18(25)22-10-4-5-13(12-22)15-8-9-19-20-15/h1-3,6-9,11,13,21H,4-5,10,12H2,(H,19,20)
• InChIKey: MAPSNFMLHNIKEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-5-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 2-phenyl-5-[3-(2H-pyrazol-3-yl)piperidine-1-carbonyl]-1H-pyrazol-3-one
• 别名: 2-phenyl-5-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 5.01445
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.26577392
• LogD (pH = 7.4): -0.39553466
• Log P: 0.8018184
• 摩尔折射率: 105.5655 cm^3
• 极化性: 35.159435 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 0.89
• LOG S: -2.42
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 3