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

• ChemBase编号: 575133
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C20H25N5O/c1-4-25-17(11-14(3)23-25)20(26)24-10-6-8-15(12-24)19-21-16-9-5-7-13(2)18(16)22-19/h5,7,9,11,15H,4,6,8,10,12H2,1-3H3,(H,21,22)
• InChIKey: NALZEAAQZSWWNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1137896
• LogD (pH = 7.4): 2.4488244
• Log P: 2.4556315
• 摩尔折射率: 113.0854 cm^3
• 极化性: 39.492283 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: 1.47
• LOG S: -3.02
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3