N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)-2-(morpholin-4-yl)pyridine-3-carboxamide

• ChemBase编号: 845950
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)CC(C)C)c(N2CCOCC2)nccc1
• Canonical SMILES: CC(CN(C(=O)c1cccnc1N1CCOCC1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C19H27N5O2/c1-15(2)12-24(14-16-11-21-22(3)13-16)19(25)17-5-4-6-20-18(17)23-7-9-26-10-8-23/h4-6,11,13,15H,7-10,12,14H2,1-3H3
• InChIKey: AFQAZTZKUFWASG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)-2-(morpholin-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]-2-(morpholin-4-yl)pyridine-3-carboxamide
• 别名: N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-morpholin-4-ylnicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8037204
• LogD (pH = 7.4): 1.9322692
• Log P: 1.9342031
• 摩尔折射率: 113.8497 cm^3
• 极化性: 38.115185 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.2
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6