N-cyclopropyl-4,6-dimethyl-2-oxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 845218
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C(=O)N(Cc2c(n(nc2C)C)C)C2CC2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H24N4O2/c1-10-8-11(2)19-17(23)16(10)18(24)22(14-6-7-14)9-15-12(3)20-21(5)13(15)4/h8,14H,6-7,9H2,1-5H3,(H,19,23)
• InChIKey: LUMPQIQPROLVHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4,6-dimethyl-2-oxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-4,6-dimethyl-2-oxo-N-[(trimethylpyrazol-4-yl)methyl]-1H-pyridine-3-carboxamide
• 别名: N-cyclopropyl-4,6-dimethyl-2-oxo-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.0337925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.63670516
• LogD (pH = 7.4): 0.63866216
• Log P: 0.6387777
• 摩尔折射率: 106.3047 cm^3
• 极化性: 35.005104 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.05
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4