N-(1-{1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methylbenzamide

• ChemBase编号: 707994
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCc2c(onc2C)C)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C)CCc1c(C)noc1C
• InChI: InChI=1S/C24H29N5O3/c1-16-6-4-5-7-20(16)24(31)26-22-10-13-25-29(22)19-11-14-28(15-12-19)23(30)9-8-21-17(2)27-32-18(21)3/h4-7,10,13,19H,8-9,11-12,14-15H2,1-3H3,(H,26,31)
• InChIKey: XLHRUBJMFQHTOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methylbenzamide
• IUPAC传统名: N-(2-{1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]piperidin-4-yl}pyrazol-3-yl)-2-methylbenzamide
• 别名: N-(1-{1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.271532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3236647
• LogD (pH = 7.4): 2.3237872
• Log P: 2.323789
• 摩尔折射率: 135.0178 cm^3
• 极化性: 45.846596 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: 0.27
• LOG S: -6.16
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6