N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 423222
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCC1(C(C1)(C)C)c1ccccc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCC1(CC1(C)C)c1ccccc1)C
• InChI: InChI=1S/C20H27N3O/c1-5-9-16-12-17(23(4)22-16)18(24)21-14-20(13-19(20,2)3)15-10-7-6-8-11-15/h6-8,10-12H,5,9,13-14H2,1-4H3,(H,21,24)
• InChIKey: ZLLFZQCTONANHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.432311
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5512536
• LogD (pH = 7.4): 3.551345
• Log P: 3.5513463
• 摩尔折射率: 108.0922 cm^3
• 极化性: 37.09686 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.66
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6