N-[1-({methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-4-oxo-4-phenylbutanamide

• ChemBase编号: 518076
• 分子式: C25H24N6O4
• 平均质量: 472.49586
• 单一同位素质量: 472.18590328
• SMILES: n1c(noc1CN(C(=O)Cn1ncc(c1)NC(=O)CCC(=O)c1ccccc1)C)c1ccccc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N(Cc1onc(n1)c1ccccc1)C)CCC(=O)c1ccccc1
• InChI: InChI=1S/C25H24N6O4/c1-30(16-23-28-25(29-35-23)19-10-6-3-7-11-19)24(34)17-31-15-20(14-26-31)27-22(33)13-12-21(32)18-8-4-2-5-9-18/h2-11,14-15H,12-13,16-17H2,1H3,(H,27,33)
• InChIKey: NONQHDLSADMQJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-4-oxo-4-phenylbutanamide
• IUPAC传统名: N-[1-({methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]carbamoyl}methyl)pyrazol-4-yl]-4-oxo-4-phenylbutanamide
• 别名: N-[1-(2-{methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]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: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3441575
• LogD (pH = 7.4): 2.3441586
• Log P: 2.3441749
• 摩尔折射率: 152.2018 cm^3
• 极化性: 48.927223 Å^3
• 极化表面积: 123.22 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: 8
• 质子供体: 1
• Log P: 1.94
• LOG S: -5.19
• 极化表面积: 123.22 Å^2
• 可自由旋转的化学键: 10