N-(1-methyl-1H-pyrazol-3-yl)-2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}acetamide

• ChemBase编号: 517539
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(n(ccn1)C(C)C)C1CN(CC(=O)Nc2nn(cc2)C)CCC1
• Canonical SMILES: O=C(Nc1ccn(n1)C)CN1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C17H26N6O/c1-13(2)23-10-7-18-17(23)14-5-4-8-22(11-14)12-16(24)19-15-6-9-21(3)20-15/h6-7,9-10,13-14H,4-5,8,11-12H2,1-3H3,(H,19,20,24)
• InChIKey: DQYGQWYJPZDNIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-pyrazol-3-yl)-2-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]-N-(1-methylpyrazol-3-yl)acetamide
• 别名: 2-[3-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-N-(1-methyl-1H-pyrazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.393364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3386945
• LogD (pH = 7.4): 1.364768
• Log P: 1.5520357
• 摩尔折射率: 106.6687 cm^3
• 极化性: 35.567802 Å^3
• 极化表面积: 67.98 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: 1
• Log P: 1.42
• LOG S: -2.82
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5