N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 705471
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: C1(C(C1)(C)C)(CNC(=O)c1cn(nc1)C(C)C)c1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCC1(CC1(C)C)c1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-14(2)22-11-15(10-21-22)17(23)20-13-19(12-18(19,3)4)16-8-6-5-7-9-16/h5-11,14H,12-13H2,1-4H3,(H,20,23)
• InChIKey: RUJRUOVVAQCUKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-isopropylpyrazole-4-carboxamide
• 别名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.405847
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1282413
• LogD (pH = 7.4): 3.128253
• Log P: 3.1282535
• 摩尔折射率: 103.5627 cm^3
• 极化性: 35.333076 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.54
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5