N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3-{imidazo[1,2-a]pyridin-2-yl}-N-methylpropanamide

• ChemBase编号: 746502
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)CCc1nc2n(c1)cccc2)C
• Canonical SMILES: CN(C(=O)CCc1nc2n(c1)cccc2)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C20H27N5O/c1-14(2)25-16(4)18(15(3)22-25)13-23(5)20(26)10-9-17-12-24-11-7-6-8-19(24)21-17/h6-8,11-12,14H,9-10,13H2,1-5H3
• InChIKey: SNOWJPMKOHBGNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3-{imidazo[1,2-a]pyridin-2-yl}-N-methylpropanamide
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylpropanamide
• 别名: 3-imidazo[1,2-a]pyridin-2-yl-N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.871648
• LogD (pH = 7.4): 1.5854447
• Log P: 1.6128395
• 摩尔折射率: 115.4614 cm^3
• 极化性: 39.06622 Å^3
• 极化表面积: 55.43 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: 3
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.88
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 6