5-methyl-N-{1-[(2-methylphenyl)methyl]cyclopropyl}-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 852200
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NC1(CC1)Cc1c(C)cccc1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC1(CC1)Cc1ccccc1C
• InChI: InChI=1S/C19H25N3O/c1-4-11-22-15(3)17(13-20-22)18(23)21-19(9-10-19)12-16-8-6-5-7-14(16)2/h5-8,13H,4,9-12H2,1-3H3,(H,21,23)
• InChIKey: IHUQBEQPEOTTIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{1-[(2-methylphenyl)methyl]cyclopropyl}-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-{1-[(2-methylphenyl)methyl]cyclopropyl}-1-propylpyrazole-4-carboxamide
• 别名: 5-methyl-N-[1-(2-methylbenzyl)cyclopropyl]-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.98261
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4701586
• LogD (pH = 7.4): 3.4702022
• Log P: 3.470203
• 摩尔折射率: 104.8684 cm^3
• 极化性: 35.177177 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: 3.66
• LOG S: -4.6
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6