3-methyl-N-(1-{1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide

• ChemBase编号: 687379
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c1(n(ncc1)C1CCN(C(=O)CN2C(=O)CCC2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)CN1CCCC1=O)C
• InChI: InChI=1S/C19H29N5O3/c1-14(2)12-17(25)21-16-5-8-20-24(16)15-6-10-22(11-7-15)19(27)13-23-9-3-4-18(23)26/h5,8,14-15H,3-4,6-7,9-13H2,1-2H3,(H,21,25)
• InChIKey: OJSWNZJLFQQQLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(1-{1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide
• IUPAC传统名: 3-methyl-N-(2-{1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-4-yl}pyrazol-3-yl)butanamide
• 别名: 3-methyl-N-(1-{1-[(2-oxo-1-pyrrolidinyl)acetyl]-4-piperidinyl}-1H-pyrazol-5-yl)butanamide

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): -0.24074756
• LogD (pH = 7.4): -0.24067414
• Log P: -0.24067289
• 摩尔折射率: 113.172 cm^3
• 极化性: 38.811813 Å^3
• 极化表面积: 87.54 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: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.38
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5