N-(1-{1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methoxy-2-phenylacetamide

• ChemBase编号: 487480
• 分子式: C24H29N5O4
• 平均质量: 451.51816
• 单一同位素质量: 451.22195443
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cc2c(onc2C)C)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(C(=O)Nc1ccnn1C1CCN(CC1)C(=O)Cc1c(C)noc1C)c1ccccc1
• InChI: InChI=1S/C24H29N5O4/c1-16-20(17(2)33-27-16)15-22(30)28-13-10-19(11-14-28)29-21(9-12-25-29)26-24(31)23(32-3)18-7-5-4-6-8-18/h4-9,12,19,23H,10-11,13-15H2,1-3H3,(H,26,31)
• InChIKey: TYJVUNBFSRCJJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.7076845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.273815
• LogD (pH = 7.4): 1.2739288
• Log P: 1.2739323
• 摩尔折射率: 135.5164 cm^3
• 极化性: 46.654514 Å^3
• 极化表面积: 102.49 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: 7
• 质子供体: 1
• Log P: 1.84
• LOG S: -5.43
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 6