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

• ChemBase编号: 736691
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C22H29N5O/c1-4-17-14-23-24-21(17)18-10-12-26(13-11-18)15-20-16(2)25(3)27(22(20)28)19-8-6-5-7-9-19/h5-9,14,18H,4,10-13,15H2,1-3H3,(H,23,24)
• InChIKey: COLLDHRPRVLGKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.499746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.65223783
• LogD (pH = 7.4): 1.0324974
• Log P: 2.4179084
• 摩尔折射率: 114.3451 cm^3
• 极化性: 42.670845 Å^3
• 极化表面积: 55.47 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: 1
• Log P: 2.12
• LOG S: -3.78
• 极化表面积: 58.85 Å^2
• 可自由旋转的化学键: 5