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

• ChemBase编号: 431334
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCc2c(onc2C)C)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)CCc1c(C)noc1C)C
• InChI: InChI=1S/C21H31N5O3/c1-14(2)13-20(27)23-19-7-10-22-26(19)17-8-11-25(12-9-17)21(28)6-5-18-15(3)24-29-16(18)4/h7,10,14,17H,5-6,8-9,11-13H2,1-4H3,(H,23,27)
• InChIKey: PMIVUUSSWOFPKP-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)-3-methylbutanamide
• IUPAC传统名: N-(2-{1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]piperidin-4-yl}pyrazol-3-yl)-3-methylbutanamide
• 别名: N-(1-{1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 13.5198145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.388188
• LogD (pH = 7.4): 1.3883147
• Log P: 1.3883168
• 摩尔折射率: 123.0826 cm^3
• 极化性: 41.897556 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: 0.08
• LOG S: -5.7
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6