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

• ChemBase编号: 583716
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1CC(Cn2c(ncc2)C)CCC1
• Canonical SMILES: O=C(c1[nH]n(c(=O)c1)c1ccccc1)N1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C20H23N5O2/c1-15-21-9-11-23(15)13-16-6-5-10-24(14-16)20(27)18-12-19(26)25(22-18)17-7-3-2-4-8-17/h2-4,7-9,11-12,16,22H,5-6,10,13-14H2,1H3
• InChIKey: ZJNBIWMIVQVUJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.0124593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6650855
• LogD (pH = 7.4): -0.5583386
• Log P: -0.85497904
• 摩尔折射率: 113.7692 cm^3
• 极化性: 38.76523 Å^3
• 极化表面积: 70.47 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: 0.61
• LOG S: -2.38
• 极化表面积: 75.92 Å^2
• 可自由旋转的化学键: 4