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

• ChemBase编号: 535465
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(n(ncc1)C1CCN(Cc2nocc2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1nocc1)C
• InChI: InChI=1S/C17H25N5O2/c1-13(2)11-17(23)19-16-3-7-18-22(16)15-4-8-21(9-5-15)12-14-6-10-24-20-14/h3,6-7,10,13,15H,4-5,8-9,11-12H2,1-2H3,(H,19,23)
• InChIKey: NSZOKRWOMKFSEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.519817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.083716355
• LogD (pH = 7.4): 1.2311
• Log P: 1.3575274
• 摩尔折射率: 103.8377 cm^3
• 极化性: 34.906612 Å^3
• 极化表面积: 76.19 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: 6
• 质子供体: 1
• Log P: 0.96
• LOG S: -3.68
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5