3-{imidazo[1,2-a]pyridin-2-yl}-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase编号: 865508
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1(ncc(c1)CN(C(=O)CCc1nc2n(c1)cccc2)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CCc1nc2n(c1)cccc2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H21N5O/c1-24(14-17-13-22-26(15-17)19-7-3-2-4-8-19)21(27)11-10-18-16-25-12-6-5-9-20(25)23-18/h2-9,12-13,15-16H,10-11,14H2,1H3
• InChIKey: IERFDUJNQIACFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
• 别名: 3-imidazo[1,2-a]pyridin-2-yl-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4270751
• LogD (pH = 7.4): 2.1391113
• Log P: 2.1664834
• 摩尔折射率: 106.0111 cm^3
• 极化性: 40.374405 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: 2.28
• LOG S: -3.77
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 6