N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 861666
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCC1(Cn2nc(cc2C)C)CC1
• Canonical SMILES: Cc1cc(n(n1)CC1(CNC(=O)c2c(C)cc(n(c2=O)C)C)CC1)C
• InChI: InChI=1S/C19H26N4O2/c1-12-8-14(3)22(5)18(25)16(12)17(24)20-10-19(6-7-19)11-23-15(4)9-13(2)21-23/h8-9H,6-7,10-11H2,1-5H3,(H,20,24)
• InChIKey: NQCDHHHSRLGTSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.270876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.81534606
• LogD (pH = 7.4): 0.81833166
• Log P: 0.81836987
• 摩尔折射率: 110.3924 cm^3
• 极化性: 36.925613 Å^3
• 极化表面积: 67.23 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: 1.31
• LOG S: -2.82
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 5