1-methyl-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 686078
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC(c1cn(nc1)C)CC
• Canonical SMILES: CCC(c1cnn(c1)C)NC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C15H23N5O/c1-6-12(11-8-16-19(4)9-11)17-15(21)14-7-13(10(2)3)18-20(14)5/h7-10,12H,6H2,1-5H3,(H,17,21)
• InChIKey: FZQVSXWMZZLUTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-[1-(1-methylpyrazol-4-yl)propyl]pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.408047
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.861594
• LogD (pH = 7.4): 1.8617443
• Log P: 1.8617462
• 摩尔折射率: 105.0657 cm^3
• 极化性: 30.878164 Å^3
• 极化表面积: 64.74 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: 0.86
• LOG S: -2.04
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5