3-benzoyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)pyridine-2-carboxamide

• ChemBase编号: 597821
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C(=O)(c1c(C(=O)c2ccccc2)cccn1)N(Cc1cn(nc1)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1ncccc1C(=O)c1ccccc1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C22H24N4O2/c1-16(2)13-26(15-17-12-24-25(3)14-17)22(28)20-19(10-7-11-23-20)21(27)18-8-5-4-6-9-18/h4-12,14,16H,13,15H2,1-3H3
• InChIKey: IAUDOTSVMBASCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzoyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)pyridine-2-carboxamide
• IUPAC传统名: 3-benzoyl-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]pyridine-2-carboxamide
• 别名: 3-benzoyl-N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2953236
• LogD (pH = 7.4): 3.2954044
• Log P: 3.2954056
• 摩尔折射率: 120.2366 cm^3
• 极化性: 41.286194 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.19
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 7