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

• ChemBase编号: 569080
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: CCOCCn1nc(cc1C(=O)NCC1COc2c(C1)cccc2)C
• InChI: InChI=1S/C19H25N3O3/c1-3-24-9-8-22-17(10-14(2)21-22)19(23)20-12-15-11-16-6-4-5-7-18(16)25-13-15/h4-7,10,15H,3,8-9,11-13H2,1-2H3,(H,20,23)
• InChIKey: ANJLJHNBDBYJLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.42275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6249752
• LogD (pH = 7.4): 1.6250843
• Log P: 1.6250857
• 摩尔折射率: 107.6696 cm^3
• 极化性: 36.63368 Å^3

Provided by Chembridge

• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.38