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

• ChemBase编号: 738525
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C1CN(C(=O)Cc2c([nH]nc2C)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C1CCCN(C1)C(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H25N5O/c1-12-6-7-17-18(9-12)22-20(21-17)15-5-4-8-25(11-15)19(26)10-16-13(2)23-24-14(16)3/h6-7,9,15H,4-5,8,10-11H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: LWRXVQAJXFEFKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.997533
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8347573
• LogD (pH = 7.4): 2.2262442
• Log P: 2.234873
• 摩尔折射率: 102.4444 cm^3
• 极化性: 39.701786 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 2.75
• LOG S: -4.11
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3