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

• ChemBase编号: 690748
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(Cn2cncc2)CCC1
• Canonical SMILES: Cc1c(CN2CCCC(C2)Cn2cncc2)c(=O)n(n1C)c1ccccc1
• InChI: InChI=1S/C21H27N5O/c1-17-20(21(27)26(23(17)2)19-8-4-3-5-9-19)15-24-11-6-7-18(13-24)14-25-12-10-22-16-25/h3-5,8-10,12,16,18H,6-7,11,13-15H2,1-2H3
• InChIKey: ZUSMULHZCMQLJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.105484
• LogD (pH = 7.4): -0.26272014
• Log P: 1.4597437
• 摩尔折射率: 108.3671 cm^3
• 极化性: 40.91227 Å^3
• 极化表面积: 44.61 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: 3
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.92
• 极化表面积: 47.99 Å^2
• 可自由旋转的化学键: 5