N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 331179
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(C(=O)N(C2CC2)Cc2cn(nc2)C)cn2c(nc(c2)c2ccccc2)cc1
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1ccc2n(c1)cc(n2)c1ccccc1)C1CC1
• InChI: InChI=1S/C22H21N5O/c1-25-12-16(11-23-25)13-27(19-8-9-19)22(28)18-7-10-21-24-20(15-26(21)14-18)17-5-3-2-4-6-17/h2-7,10-12,14-15,19H,8-9,13H2,1H3
• InChIKey: GTOWVFXQPBFVEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(1-methylpyrazol-4-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5215402
• LogD (pH = 7.4): 2.705537
• Log P: 2.7085152
• 摩尔折射率: 120.2996 cm^3
• 极化性: 41.875393 Å^3
• 极化表面积: 55.43 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: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.21
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5