N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 733223
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H21N3O2/c1-2-5-14-9-15(20-19-14)17(21)18-10-12-8-13-6-3-4-7-16(13)22-11-12/h3-4,6-7,9,12H,2,5,8,10-11H2,1H3,(H,18,21)(H,19,20)
• InChIKey: YFQQVXCYXWAWFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.798218
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3365335
• LogD (pH = 7.4): 2.33499
• Log P: 2.3366816
• 摩尔折射率: 85.8894 cm^3
• 极化性: 32.329754 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.35
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5