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

• ChemBase编号: 393590
• 分子式: C24H24N6O3
• 平均质量: 444.48576
• 单一同位素质量: 444.19098866
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)CCOc1ccccc1)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C24H24N6O3/c31-23(10-13-33-22-8-2-1-3-9-22)28-20-16-27-29(17-20)18-24(32)25-15-19-6-4-7-21(14-19)30-12-5-11-26-30/h1-9,11-12,14,16-17H,10,13,15,18H2,(H,25,32)(H,28,31)
• InChIKey: IQIONQHRFCBVES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.77117
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0976665
• LogD (pH = 7.4): 2.0977225
• Log P: 2.097741
• 摩尔折射率: 136.2637 cm^3
• 极化性: 47.53361 Å^3
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.64
• LOG S: -5.9
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 10