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

• ChemBase编号: 593770
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(C(=O)Cn2nc(cc2C)C)CCC1
• Canonical SMILES: Cc1cc(n(n1)CC(=O)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C20H25N5O/c1-13-6-4-8-17-19(13)22-20(21-17)16-7-5-9-24(11-16)18(26)12-25-15(3)10-14(2)23-25/h4,6,8,10,16H,5,7,9,11-12H2,1-3H3,(H,21,22)
• InChIKey: JPKMPZADJPCTNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-1-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]ethanone
• 别名: 2-{1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-3-piperidinyl}-4-methyl-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): 1.8545352
• LogD (pH = 7.4): 2.1919465
• Log P: 2.198784
• 摩尔折射率: 112.4374 cm^3
• 极化性: 39.705368 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: 3.03
• LOG S: -4.35
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3