3-methyl-N-(1-{1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide

• ChemBase编号: 430360
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCN2OCCC2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)CCN1CCCO1)C
• InChI: InChI=1S/C19H31N5O3/c1-15(2)14-18(25)21-17-4-8-20-24(17)16-5-10-22(11-6-16)19(26)7-12-23-9-3-13-27-23/h4,8,15-16H,3,5-7,9-14H2,1-2H3,(H,21,25)
• InChIKey: SWMKQNCNAKVZOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(1-{1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide
• IUPAC传统名: 3-methyl-N-(2-{1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-4-yl}pyrazol-3-yl)butanamide
• 别名: N-(1-{1-[3-(2-isoxazolidinyl)propanoyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-methylbutanamide

理论计算性质

JChem

• 极化性: 39.80273 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.5198145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.043701958
• LogD (pH = 7.4): 0.04393903
• Log P: 0.04394237
• 摩尔折射率: 114.5535 cm^3

Provided by Chembridge

• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -3.25