3-phenoxy-N-(1-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 322988
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• SMILES: c1(cc(no1)C(C)C)C(=O)N1CCC(n2c(NC(=O)CCOc3ccccc3)ccn2)CC1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1onc(c1)C(C)C)CCOc1ccccc1
• InChI: InChI=1S/C24H29N5O4/c1-17(2)20-16-21(33-27-20)24(31)28-13-9-18(10-14-28)29-22(8-12-25-29)26-23(30)11-15-32-19-6-4-3-5-7-19/h3-8,12,16-18H,9-11,13-15H2,1-2H3,(H,26,30)
• InChIKey: UPXBNWUZRQSUOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenoxy-N-(1-{1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: N-{2-[1-(3-isopropyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]pyrazol-3-yl}-3-phenoxypropanamide
• 别名: N-(1-{1-[(3-isopropyl-5-isoxazolyl)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): 2.2492623
• LogD (pH = 7.4): 2.249336
• Log P: 2.2493372
• 摩尔折射率: 135.2444 cm^3
• 极化性: 46.522057 Å^3
• 极化表面积: 102.49 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: 7
• 质子供体: 1
• Log P: 1.77
• LOG S: -6.93
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 7