2-{1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole

• ChemBase编号: 645661
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2)C(C)C
• InChI: InChI=1S/C21H27N5O/c1-4-26-19(12-18(24-26)14(2)3)21(27)25-11-7-8-15(13-25)20-22-16-9-5-6-10-17(16)23-20/h5-6,9-10,12,14-15H,4,7-8,11,13H2,1-3H3,(H,22,23)
• InChIKey: XZAOAVQVVHPUMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• 别名: 2-{1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.727526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9870849
• LogD (pH = 7.4): 3.1824844
• Log P: 3.1857321
• 摩尔折射率: 117.2456 cm^3
• 极化性: 41.413345 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.48
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4