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

• ChemBase编号: 669816
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: CCc1nn(c(c1)C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H25N5O/c1-3-15-12-18(24(2)23-15)20(26)25-10-6-7-14(13-25)11-19-21-16-8-4-5-9-17(16)22-19/h4-5,8-9,12,14H,3,6-7,10-11,13H2,1-2H3,(H,21,22)
• InChIKey: YZBFJRPKZURYRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.827973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.161377
• LogD (pH = 7.4): 2.392551
• Log P: 2.3965857
• 摩尔折射率: 112.5746 cm^3
• 极化性: 39.5707 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: 1.23
• LOG S: -2.81
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4