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

• ChemBase编号: 507538
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1c(nccc1)NC)C1CC1
• Canonical SMILES: CNc1ncccc1C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H23N5O/c1-11-15(12(2)21(4)20-11)10-22(13-7-8-13)17(23)14-6-5-9-19-16(14)18-3/h5-6,9,13H,7-8,10H2,1-4H3,(H,18,19)
• InChIKey: FOEADAQYLFDGDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(methylamino)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-2-(methylamino)-N-[(trimethylpyrazol-4-yl)methyl]pyridine-3-carboxamide
• 别名: N-cyclopropyl-2-(methylamino)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 19.852346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5016981
• LogD (pH = 7.4): 1.7160227
• Log P: 1.7196307
• 摩尔折射率: 103.7486 cm^3
• 极化性: 33.574917 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.74
• LOG S: -2.97
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5