1-ethyl-N-(3-methoxypropyl)-3,5-dimethyl-N-[(4-methylphenyl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 313472
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: c1(c(nn(c1C)CC)C)C(=O)N(Cc1ccc(cc1)C)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1c(C)nn(c1C)CC)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H29N3O2/c1-6-23-17(4)19(16(3)21-23)20(24)22(12-7-13-25-5)14-18-10-8-15(2)9-11-18/h8-11H,6-7,12-14H2,1-5H3
• InChIKey: JWJGKXSIFXMOLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6372616
• LogD (pH = 7.4): 2.6377108
• Log P: 2.6377165
• 摩尔折射率: 113.8857 cm^3
• 极化性: 38.356094 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.03
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8