N-(cyclopropylmethyl)-N-(2-methoxyethyl)-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 680413
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(cn(nc1)c1c(OC)cccc1)C(=O)N(CC1CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnn(c1)c1ccccc1OC)CC1CC1
• InChI: InChI=1S/C18H23N3O3/c1-23-10-9-20(12-14-7-8-14)18(22)15-11-19-21(13-15)16-5-3-4-6-17(16)24-2/h3-6,11,13-14H,7-10,12H2,1-2H3
• InChIKey: SJMCIYYSHGRFKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-N-(2-methoxyethyl)-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-N-(2-methoxyethyl)-1-(2-methoxyphenyl)pyrazole-4-carboxamide
• 别名: N-(cyclopropylmethyl)-N-(2-methoxyethyl)-1-(2-methoxyphenyl)-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): 1.9329821
• LogD (pH = 7.4): 1.9329872
• Log P: 1.9329872
• 摩尔折射率: 92.7402 cm^3
• 极化性: 35.62091 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.33
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8