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

• ChemBase编号: 726732
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)c2nn(cc2)CC)CCC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H23N5O/c1-3-24-11-9-16(22-24)19(25)23-10-5-7-14(12-23)18-20-15-8-4-6-13(2)17(15)21-18/h4,6,8-9,11,14H,3,5,7,10,12H2,1-2H3,(H,20,21)
• InChIKey: BIGAXJHAYWXELJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-ethyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(1-ethylpyrazole-3-carbonyl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
• 别名: 2-{1-[(1-ethyl-1H-pyrazol-3-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): 2.4483798
• LogD (pH = 7.4): 2.7833047
• Log P: 2.7901106
• 摩尔折射率: 108.2444 cm^3
• 极化性: 37.732697 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: 1.01
• LOG S: -2.52
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3