2-(2-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 461202
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(CC(=O)N2CCC(c3n(CC(=O)N)ccn3)CC2)c([nH]nc1C)C
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H24N6O2/c1-11-14(12(2)21-20-11)9-16(25)22-6-3-13(4-7-22)17-19-5-8-23(17)10-15(18)24/h5,8,13H,3-4,6-7,9-10H2,1-2H3,(H2,18,24)(H,20,21)
• InChIKey: ZWDIWRJJUAHDDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-4-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.991436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5911399
• LogD (pH = 7.4): -0.9706259
• Log P: -0.94446725
• 摩尔折射率: 94.405 cm^3
• 极化性: 35.37295 Å^3
• 极化表面积: 109.9 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: 4
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.42
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 5