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

• ChemBase编号: 500225
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C19H26N6O3/c1-12-18(14(3)26)13(2)25(22-12)11-17(28)23-7-4-15(5-8-23)19-21-6-9-24(19)10-16(20)27/h6,9,15H,4-5,7-8,10-11H2,1-3H3,(H2,20,27)
• InChIKey: IYJAKPUEWRXWLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.13989
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0670254
• LogD (pH = 7.4): -1.4490349
• Log P: -1.4229087
• 摩尔折射率: 114.8008 cm^3
• 极化性: 39.14165 Å^3
• 极化表面积: 116.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.85
• 极化表面积: 116.11 Å^2
• 可自由旋转的化学键: 6