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

• ChemBase编号: 686416
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: C(=O)(c1c(nccc1)OC)N(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: COc1ncccc1C(=O)N(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C15H18N4O2/c1-18-9-11(8-17-18)10-19(12-5-6-12)15(20)13-4-3-7-16-14(13)21-2/h3-4,7-9,12H,5-6,10H2,1-2H3
• InChIKey: MQVDWBFNZFMOHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1081061
• LogD (pH = 7.4): 1.108248
• Log P: 1.1082498
• 摩尔折射率: 90.2768 cm^3
• 极化性: 29.609274 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 0.32
• LOG S: -2.87
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5