N-(1-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 690584
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C23H26N4O2/c1-17(28)24-20-12-13-27(16-20)15-19-14-26(2)25-23(19)18-8-10-22(11-9-18)29-21-6-4-3-5-7-21/h3-11,14,20H,12-13,15-16H2,1-2H3,(H,24,28)
• InChIKey: GEPZIVFNTZJSJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-(1-{[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl}pyrrolidin-3-yl)acetamide
• 别名: N-(1-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.571321
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31306496
• LogD (pH = 7.4): 2.083393
• Log P: 2.84593
• 摩尔折射率: 124.4693 cm^3
• 极化性: 45.086395 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.92
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6