N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 824773
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1(n(ncc1)C)C(NC(=O)c1cc(ncc1)NC)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1ccnc(c1)NC
• InChI: InChI=1S/C14H19N5O/c1-4-11(12-6-8-17-19(12)3)18-14(20)10-5-7-16-13(9-10)15-2/h5-9,11H,4H2,1-3H3,(H,15,16)(H,18,20)
• InChIKey: ORPCUYBUUMFCOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: 2-(methylamino)-N-[1-(2-methylpyrazol-3-yl)propyl]pyridine-4-carboxamide
• 别名: 2-(methylamino)-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.413732
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8144493
• LogD (pH = 7.4): 0.9072259
• Log P: 0.9085571
• 摩尔折射率: 90.7198 cm^3
• 极化性: 28.940115 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 1.55
• LOG S: -2.52
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5