N-cyclopentyl-N-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 535389
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(C(=O)N(Cc2cc(c(cc2)OC)OCC)C2CCCC2)c(nn(c1)C)C
• Canonical SMILES: CCOc1cc(ccc1OC)CN(C(=O)c1cn(nc1C)C)C1CCCC1
• InChI: InChI=1S/C21H29N3O3/c1-5-27-20-12-16(10-11-19(20)26-4)13-24(17-8-6-7-9-17)21(25)18-14-23(3)22-15(18)2/h10-12,14,17H,5-9,13H2,1-4H3
• InChIKey: WRQRMSKLNJJWJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-N-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dimethylpyrazole-4-carboxamide
• 别名: N-cyclopentyl-N-(3-ethoxy-4-methoxybenzyl)-1,3-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.950965
• LogD (pH = 7.4): 2.951107
• Log P: 2.951109
• 摩尔折射率: 117.1255 cm^3
• 极化性: 40.29199 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7