3-methyl-N-(1-{1-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide

• ChemBase编号: 439086
• 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)C2CN(C(=O)C2)CC=C)CC1)NC(=O)CC(C)C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CCC(CC1)n1nccc1NC(=O)CC(C)C
• InChI: InChI=1S/C21H31N5O3/c1-4-9-25-14-16(13-20(25)28)21(29)24-10-6-17(7-11-24)26-18(5-8-22-26)23-19(27)12-15(2)3/h4-5,8,15-17H,1,6-7,9-14H2,2-3H3,(H,23,27)
• InChIKey: NDZPQAMZUPXRKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(1-{1-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide
• IUPAC传统名: 3-methyl-N-(2-{1-[5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carbonyl]piperidin-4-yl}pyrazol-3-yl)butanamide
• 别名: N-(1-{1-[(1-allyl-5-oxo-3-pyrrolidinyl)carbonyl]-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): 0.39117065
• LogD (pH = 7.4): 0.39124435
• Log P: 0.3912456
• 摩尔折射率: 122.336 cm^3
• 极化性: 42.233723 Å^3
• 极化表面积: 87.54 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: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.88
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6