2-[1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-4-methyl-1H-1,3-benzodiazole

• ChemBase编号: 568790
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1CCC(c2nc3c([nH]2)cccc3C)CC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C20H25N5O/c1-4-25-14(3)12-17(23-25)20(26)24-10-8-15(9-11-24)19-21-16-7-5-6-13(2)18(16)22-19/h5-7,12,15H,4,8-11H2,1-3H3,(H,21,22)
• InChIKey: UHZICDWEAHVCGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(1-ethyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]-4-methyl-1H-1,3-benzodiazole
• 别名: 2-{1-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-4-piperidinyl}-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.265123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4783144
• LogD (pH = 7.4): 2.8265414
• Log P: 2.8337643
• 摩尔折射率: 113.5481 cm^3
• 极化性: 39.49625 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.98
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3