N-{1-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

• ChemBase编号: 480165
• 分子式: C22H25N5O4
• 平均质量: 423.465
• 单一同位素质量: 423.19065431
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)CCOc4ccccc4)ccn3)CC2)c(nco1)C
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1ocnc1C)CCOc1ccccc1
• InChI: InChI=1S/C22H25N5O4/c1-16-21(31-15-23-16)22(29)26-12-8-17(9-13-26)27-19(7-11-24-27)25-20(28)10-14-30-18-5-3-2-4-6-18/h2-7,11,15,17H,8-10,12-14H2,1H3,(H,25,28)
• InChIKey: ISYYGARIZZCMKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide
• IUPAC传统名: N-{2-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]pyrazol-3-yl}-3-phenoxypropanamide
• 别名: N-(1-{1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 13.469342
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5830866
• LogD (pH = 7.4): 0.58315986
• Log P: 0.5831611
• 摩尔折射率: 125.3104 cm^3
• 极化性: 42.855392 Å^3
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.42
• LOG S: -5.72
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 7