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

• ChemBase编号: 534280
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)CCCc4ccccc4)ccn3)CC2)c(nco1)C
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1ocnc1C)CCCc1ccccc1
• InChI: InChI=1S/C23H27N5O3/c1-17-22(31-16-24-17)23(30)27-14-11-19(12-15-27)28-20(10-13-25-28)26-21(29)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,10,13,16,19H,5,8-9,11-12,14-15H2,1H3,(H,26,29)
• InChIKey: TUYGPMOQNKKDAD-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}-4-phenylbutanamide
• IUPAC传统名: N-{2-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]pyrazol-3-yl}-4-phenylbutanamide
• 别名: N-(1-{1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 13.525887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5526471
• LogD (pH = 7.4): 1.5527208
• Log P: 1.552722
• 摩尔折射率: 128.5728 cm^3
• 极化性: 43.98239 Å^3
• 极化表面积: 93.26 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: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: -6.43
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 7