2,2-dimethyl-N-(1-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 584805
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(n(ncc1)C1CCN(Cc2nc([nH]c2)C)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C18H28N6O/c1-13-19-11-14(21-13)12-23-9-6-15(7-10-23)24-16(5-8-20-24)22-17(25)18(2,3)4/h5,8,11,15H,6-7,9-10,12H2,1-4H3,(H,19,21)(H,22,25)
• InChIKey: WTJGVKWGVXAQPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.108319
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.45600167
• LogD (pH = 7.4): 1.0259279
• Log P: 1.3649895
• 摩尔折射率: 109.7171 cm^3
• 极化性: 37.484783 Å^3
• 极化表面积: 78.84 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: 5
• 质子供体: 2
• Log P: 0.86
• LOG S: -4.17
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5