1-methyl-N-{1-[(3-methylphenyl)methyl]cyclopropyl}-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 597799
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC1(CC1)Cc1cc(ccc1)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NC1(CC1)Cc1cccc(c1)C)C
• InChI: InChI=1S/C19H25N3O/c1-4-6-16-12-17(22(3)21-16)18(23)20-19(9-10-19)13-15-8-5-7-14(2)11-15/h5,7-8,11-12H,4,6,9-10,13H2,1-3H3,(H,20,23)
• InChIKey: IAIXYFBEIAJADS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{1-[(3-methylphenyl)methyl]cyclopropyl}-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-{1-[(3-methylphenyl)methyl]cyclopropyl}-5-propylpyrazole-3-carboxamide
• 别名: 1-methyl-N-[1-(3-methylbenzyl)cyclopropyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.654278
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5876951
• LogD (pH = 7.4): 3.5877857
• Log P: 3.587787
• 摩尔折射率: 104.143 cm^3
• 极化性: 35.17664 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: 3.04
• LOG S: -4.07
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6