N-cyclopentyl-1-methyl-N-[(4-methylphenyl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 854955
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(C(=O)N(Cc2ccc(cc2)C)C2CCCC2)n(ncc1)C
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)c1ccnn1C)C1CCCC1
• InChI: InChI=1S/C18H23N3O/c1-14-7-9-15(10-8-14)13-21(16-5-3-4-6-16)18(22)17-11-12-19-20(17)2/h7-12,16H,3-6,13H2,1-2H3
• InChIKey: YXDKJAVABXAFOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-methyl-N-[(4-methylphenyl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopentyl-2-methyl-N-[(4-methylphenyl)methyl]pyrazole-3-carboxamide
• 别名: N-cyclopentyl-1-methyl-N-(4-methylbenzyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2116811
• LogD (pH = 7.4): 3.2116957
• Log P: 3.211696
• 摩尔折射率: 99.7777 cm^3
• 极化性: 33.412945 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.01
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4