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

• ChemBase编号: 469852
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)CCc4ccccc4)ccn3)CC2)c(nco1)C
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1ocnc1C)CCc1ccccc1
• InChI: InChI=1S/C22H25N5O3/c1-16-21(30-15-23-16)22(29)26-13-10-18(11-14-26)27-19(9-12-24-27)25-20(28)8-7-17-5-3-2-4-6-17/h2-6,9,12,15,18H,7-8,10-11,13-14H2,1H3,(H,25,28)
• InChIKey: WIVPEWPBHSPVNA-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-phenylpropanamide
• IUPAC传统名: N-{2-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]pyrazol-3-yl}-3-phenylpropanamide
• 别名: N-(1-{1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.518038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1080785
• LogD (pH = 7.4): 1.108152
• Log P: 1.1081533
• 摩尔折射率: 123.9718 cm^3
• 极化性: 42.14688 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.6
• LOG S: -6.14
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6