N-{1-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide

• ChemBase编号: 330747
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)CCCc4ccccc4)ccn3)CC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1)C
• InChI: InChI=1S/C25H31N5O3/c1-3-21-24(18(2)33-28-21)25(32)29-16-13-20(14-17-29)30-22(12-15-26-30)27-23(31)11-7-10-19-8-5-4-6-9-19/h4-6,8-9,12,15,20H,3,7,10-11,13-14,16-17H2,1-2H3,(H,27,31)
• InChIKey: VDGJKCQJFCRZHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide
• IUPAC传统名: N-{2-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]pyrazol-3-yl}-4-phenylbutanamide
• 别名: N-(1-{1-[(3-ethyl-5-methyl-4-isoxazolyl)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): 2.9553905
• LogD (pH = 7.4): 2.9554708
• Log P: 2.955472
• 摩尔折射率: 139.2045 cm^3
• 极化性: 47.577026 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -7.29
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 7