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

• ChemBase编号: 477085
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1([nH]nc(c1C)CC)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H21N3O2/c1-3-14-11(2)16(20-19-14)17(21)18-9-12-8-13-6-4-5-7-15(13)22-10-12/h4-7,12H,3,8-10H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: RNEYSSZIILOTHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.819411
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4054163
• LogD (pH = 7.4): 2.4055169
• Log P: 2.4055345
• 摩尔折射率: 86.3296 cm^3
• 极化性: 32.25367 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 2.23
• LOG S: -3.29
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4