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

• ChemBase编号: 864388
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cc(=O)n(cc1)C)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(C)nn(c1C)C)c1ccn(c(=O)c1)C
• InChI: InChI=1S/C17H22N4O2/c1-11-15(12(2)20(4)18-11)10-21(14-5-6-14)17(23)13-7-8-19(3)16(22)9-13/h7-9,14H,5-6,10H2,1-4H3
• InChIKey: PIVZHPYYMBTFLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2627589
• LogD (pH = 7.4): 0.26480442
• Log P: 0.26483056
• 摩尔折射率: 101.0252 cm^3
• 极化性: 33.168053 Å^3
• 极化表面积: 58.44 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: 0
• Log P: -0.3
• LOG S: -2.55
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4