1-methyl-3-(2-methylpropyl)-N-[4-(oxolan-2-yl)butyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 747104
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCCCC1OCCC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCCCCC1CCCO1)C)C
• InChI: InChI=1S/C17H29N3O2/c1-13(2)11-14-12-16(20(3)19-14)17(21)18-9-5-4-7-15-8-6-10-22-15/h12-13,15H,4-11H2,1-3H3,(H,18,21)
• InChIKey: TXNYTVZJBVLRQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-N-[4-(oxolan-2-yl)butyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-(2-methylpropyl)-N-[4-(oxolan-2-yl)butyl]pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-[4-(tetrahydro-2-furanyl)butyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.443027
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3993092
• LogD (pH = 7.4): 2.3993962
• Log P: 2.3993971
• 摩尔折射率: 99.5477 cm^3
• 极化性: 33.7244 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.82
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8