5-(phenoxymethyl)-N-(1-propylcyclopropyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 442246
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NC1(CC1)CCC
• Canonical SMILES: CCCC1(CC1)NC(=O)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C17H21N3O2/c1-2-8-17(9-10-17)18-16(21)15-11-13(19-20-15)12-22-14-6-4-3-5-7-14/h3-7,11H,2,8-10,12H2,1H3,(H,18,21)(H,19,20)
• InChIKey: NGGGILDTFBDKAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(phenoxymethyl)-N-(1-propylcyclopropyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(phenoxymethyl)-N-(1-propylcyclopropyl)-1H-pyrazole-3-carboxamide
• 别名: 5-(phenoxymethyl)-N-(1-propylcyclopropyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.106219
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9375255
• LogD (pH = 7.4): 2.9293814
• Log P: 2.9376318
• 摩尔折射率: 85.2762 cm^3
• 极化性: 32.409573 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.07
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7