3-phenoxy-N-[1-({[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]propanamide

• ChemBase编号: 762466
• 分子式: C25H26N6O3
• 平均质量: 458.51234
• 单一同位素质量: 458.20663872
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NC(c1ccccc1)Cn1cccn1)CCOc1ccccc1
• InChI: InChI=1S/C25H26N6O3/c32-24(12-15-34-22-10-5-2-6-11-22)28-21-16-27-31(17-21)19-25(33)29-23(18-30-14-7-13-26-30)20-8-3-1-4-9-20/h1-11,13-14,16-17,23H,12,15,18-19H2,(H,28,32)(H,29,33)
• InChIKey: CAIBCVHWFUJXFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenoxy-N-[1-({[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]propanamide
• IUPAC传统名: 3-phenoxy-N-[1-({[1-phenyl-2-(pyrazol-1-yl)ethyl]carbamoyl}methyl)pyrazol-4-yl]propanamide
• 别名: N-[1-(2-oxo-2-{[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]amino}ethyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 11.720237
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3011222
• LogD (pH = 7.4): 2.301249
• Log P: 2.3012705
• 摩尔折射率: 150.5646 cm^3
• 极化性: 48.706844 Å^3
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.84
• LOG S: -5.44
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 11