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

• ChemBase编号: 402536
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(C(=O)N(Cc2ccc(cc2)C)C2CCCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(C1CCCC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H29N3O/c1-4-13-24-17(3)20(14-22-24)21(25)23(19-7-5-6-8-19)15-18-11-9-16(2)10-12-18/h9-12,14,19H,4-8,13,15H2,1-3H3
• InChIKey: SPKOAPZSYQVRRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3705425
• LogD (pH = 7.4): 4.370586
• Log P: 4.3705864
• 摩尔折射率: 114.3225 cm^3
• 极化性: 38.861298 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 4.06
• LOG S: -5.14
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6