N-cyclopentyl-1-ethyl-N-[(4-methylphenyl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 324838
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: c1(C(=O)N(Cc2ccc(cc2)C)C2CCCC2)n(nc(c1)C(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N(C1CCCC1)Cc1ccc(cc1)C)C(C)C
• InChI: InChI=1S/C22H31N3O/c1-5-25-21(14-20(23-25)16(2)3)22(26)24(19-8-6-7-9-19)15-18-12-10-17(4)11-13-18/h10-14,16,19H,5-9,15H2,1-4H3
• InChIKey: BEIVBGDFDYIBPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-ethyl-N-[(4-methylphenyl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopentyl-2-ethyl-5-isopropyl-N-[(4-methylphenyl)methyl]pyrazole-3-carboxamide
• 别名: N-cyclopentyl-1-ethyl-3-isopropyl-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): 4.943328
• LogD (pH = 7.4): 4.943395
• Log P: 4.943396
• 摩尔折射率: 118.3192 cm^3
• 极化性: 40.70413 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: 3.79
• LOG S: -5.01
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6