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

• ChemBase编号: 861629
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1c(c2ccccc2)ccnc1C)C(C)C
• Canonical SMILES: CC(N(C(=O)c1c(C)nccc1c1ccccc1)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C23H28N4O/c1-15(2)27(14-21-16(3)25-26(6)18(21)5)23(28)22-17(4)24-13-12-20(22)19-10-8-7-9-11-19/h7-13,15H,14H2,1-6H3
• InChIKey: ARPJYRKOKDIZOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9814398
• LogD (pH = 7.4): 3.0872703
• Log P: 3.088809
• 摩尔折射率: 124.9252 cm^3
• 极化性: 44.055687 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.82
• LOG S: -4.35
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5