N-[1-({methyl[(4-phenoxyphenyl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-4-oxo-4-phenylbutanamide

• ChemBase编号: 537390
• 分子式: C29H28N4O4
• 平均质量: 496.55702
• 单一同位素质量: 496.2110554
• SMILES: n1(ncc(c1)NC(=O)CCC(=O)c1ccccc1)CC(=O)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N(Cc1ccc(cc1)Oc1ccccc1)C)CCC(=O)c1ccccc1
• InChI: InChI=1S/C29H28N4O4/c1-32(19-22-12-14-26(15-13-22)37-25-10-6-3-7-11-25)29(36)21-33-20-24(18-30-33)31-28(35)17-16-27(34)23-8-4-2-5-9-23/h2-15,18,20H,16-17,19,21H2,1H3,(H,31,35)
• InChIKey: TZMDFKNPGQHRAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({methyl[(4-phenoxyphenyl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-4-oxo-4-phenylbutanamide
• IUPAC传统名: N-[1-({methyl[(4-phenoxyphenyl)methyl]carbamoyl}methyl)pyrazol-4-yl]-4-oxo-4-phenylbutanamide
• 别名: N-(1-{2-[methyl(4-phenoxybenzyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-4-oxo-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 11.818238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5610538
• LogD (pH = 7.4): 3.5610552
• Log P: 3.5610712
• 摩尔折射率: 153.0884 cm^3
• 极化性: 53.83965 Å^3
• 极化表面积: 93.53 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: 6
• 质子供体: 1
• Log P: 4.58
• LOG S: -6.45
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 11