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

• ChemBase编号: 530066
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1c(C)n(n(c1=O)c1ccccc1)C)C
• InChI: InChI=1S/C27H33N3O3/c1-19(2)33-24-14-8-10-21(16-24)26(31)22-11-9-15-29(17-22)18-25-20(3)28(4)30(27(25)32)23-12-6-5-7-13-23/h5-8,10,12-14,16,19,22H,9,11,15,17-18H2,1-4H3
• InChIKey: XDZZASQZPMEHDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.347012
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0732248
• LogD (pH = 7.4): 2.8456595
• Log P: 3.6414666
• 摩尔折射率: 131.951 cm^3
• 极化性: 50.43357 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.32
• 极化表面积: 56.47 Å^2
• 可自由旋转的化学键: 6