1-[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(2-methyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 351131
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1(C(C(=O)N2CCC(c3[nH]nc(c3)Cc3ccccc3)CC2)C)c(ncc1)C
• Canonical SMILES: O=C(C(n1ccnc1C)C)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C22H27N5O/c1-16(27-13-10-23-17(27)2)22(28)26-11-8-19(9-12-26)21-15-20(24-25-21)14-18-6-4-3-5-7-18/h3-7,10,13,15-16,19H,8-9,11-12,14H2,1-2H3,(H,24,25)
• InChIKey: UFTLJIKWTAENHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(5-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-(2-methylimidazol-1-yl)propan-1-one
• 别名: 4-(3-benzyl-1H-pyrazol-5-yl)-1-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.582343
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.271807
• LogD (pH = 7.4): 2.0626125
• Log P: 2.2718043
• 摩尔折射率: 110.2852 cm^3
• 极化性: 41.87198 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.09
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5