N-[1-({[(2-methylphenyl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

• ChemBase编号: 663716
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)NCc1c(C)cccc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCc1ccccc1C)CCOc1ccccc1
• InChI: InChI=1S/C22H24N4O3/c1-17-7-5-6-8-18(17)13-23-22(28)16-26-15-19(14-24-26)25-21(27)11-12-29-20-9-3-2-4-10-20/h2-10,14-15H,11-13,16H2,1H3,(H,23,28)(H,25,27)
• InChIKey: KMIYPHNVMHUTOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({[(2-methylphenyl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide
• IUPAC传统名: N-[1-({[(2-methylphenyl)methyl]carbamoyl}methyl)pyrazol-4-yl]-3-phenoxypropanamide
• 别名: N-(1-{2-[(2-methylbenzyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 11.771346
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5253265
• LogD (pH = 7.4): 2.525326
• Log P: 2.525344
• 摩尔折射率: 122.9432 cm^3
• 极化性: 42.221996 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.04
• LOG S: -5.01
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 9