N-[2-(4-ethylphenoxy)ethyl]-N-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 671616
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(CCOc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)OCCN(C(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C18H23N3O2/c1-3-13-7-9-14(10-8-13)23-12-11-21(2)18(22)17-15-5-4-6-16(15)19-20-17/h7-10H,3-6,11-12H2,1-2H3,(H,19,20)
• InChIKey: FYVAIBHZIJMDMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethylphenoxy)ethyl]-N-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(4-ethylphenoxy)ethyl]-N-methyl-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[2-(4-ethylphenoxy)ethyl]-N-methyl-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.955978
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3350875
• LogD (pH = 7.4): 3.3350914
• Log P: 3.3350914
• 摩尔折射率: 91.3523 cm^3
• 极化性: 34.020245 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.2
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6