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

• ChemBase编号: 423425
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC1Cc2c(OC1)cccc2
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NC1COc2c(C1)cccc2)C
• InChI: InChI=1S/C17H21N3O2/c1-3-6-13-10-15(20(2)19-13)17(21)18-14-9-12-7-4-5-8-16(12)22-11-14/h4-5,7-8,10,14H,3,6,9,11H2,1-2H3,(H,18,21)
• InChIKey: IUDJPIOBLCJQCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.51225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4155111
• LogD (pH = 7.4): 2.415602
• Log P: 2.4156032
• 摩尔折射率: 96.1654 cm^3
• 极化性: 32.24964 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.19
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4