1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 318009
• 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)Cn2nccc2C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2)Cn1nccc1C
• InChI: InChI=1S/C19H23N5O/c1-13-5-3-7-16-18(13)22-19(21-16)15-6-4-10-23(11-15)17(25)12-24-14(2)8-9-20-24/h3,5,7-9,15H,4,6,10-12H2,1-2H3,(H,21,22)
• InChIKey: QDHOQJVLXQEFBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
• 别名: 4-methyl-2-{1-[(5-methyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.237628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7253597
• LogD (pH = 7.4): 2.060604
• Log P: 2.067414
• 摩尔折射率: 107.8459 cm^3
• 极化性: 37.943092 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: 2.57
• LOG S: -3.85
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3