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

• ChemBase编号: 817949
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(Cc1cc(OC)ccc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1n[nH]c2c1CCC2)CC(C)C
• InChI: InChI=1S/C19H25N3O2/c1-13(2)11-22(12-14-6-4-7-15(10-14)24-3)19(23)18-16-8-5-9-17(16)20-21-18/h4,6-7,10,13H,5,8-9,11-12H2,1-3H3,(H,20,21)
• InChIKey: NTWMRBBXTUBMHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.92262
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.544153
• LogD (pH = 7.4): 3.5441566
• Log P: 3.5441568
• 摩尔折射率: 95.9779 cm^3
• 极化性: 35.933643 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: 3.46
• LOG S: -4.54
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6