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

• ChemBase编号: 795307
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(nn2)C(C)C)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1nnc(o1)C(C)C)C
• InChI: InChI=1S/C19H30N6O2/c1-13(2)11-17(26)21-16-5-8-20-25(16)15-6-9-24(10-7-15)12-18-22-23-19(27-18)14(3)4/h5,8,13-15H,6-7,9-12H2,1-4H3,(H,21,26)
• InChIKey: TULCSJOIFBLGNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.519817
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.085196234
• LogD (pH = 7.4): 1.2495313
• Log P: 1.3327031
• 摩尔折射率: 116.8126 cm^3
• 极化性: 39.485847 Å^3
• 极化表面积: 89.08 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: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.88
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 7