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

• ChemBase编号: 398021
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(=O)CC(C)C)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)C(=O)CC(C)C)C
• InChI: InChI=1S/C19H30N4O3/c1-13(2)11-16(24)19(26)22-9-6-15(7-10-22)23-17(5-8-20-23)21-18(25)12-14(3)4/h5,8,13-15H,6-7,9-12H2,1-4H3,(H,21,25)
• InChIKey: GQXAHBKCJGOFNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{1-[1-(4-methyl-2-oxopentanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide
• IUPAC传统名: 3-methyl-N-{2-[1-(4-methyl-2-oxopentanoyl)piperidin-4-yl]pyrazol-3-yl}butanamide
• 别名: 3-methyl-N-{1-[1-(4-methyl-2-oxopentanoyl)-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): 2.1352
• LogD (pH = 7.4): 2.1352735
• Log P: 2.1352746
• 摩尔折射率: 111.699 cm^3
• 极化性: 38.379524 Å^3
• 极化表面积: 84.3 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: 1.61
• LOG S: -5.32
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5