N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 633410
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(C(=O)N(C2CC2)Cc2ccc(cc2)OCC)c(n(nc1)CCC)C
• Canonical SMILES: CCOc1ccc(cc1)CN(C(=O)c1cnn(c1C)CCC)C1CC1
• InChI: InChI=1S/C20H27N3O2/c1-4-12-23-15(3)19(13-21-23)20(24)22(17-8-9-17)14-16-6-10-18(11-7-16)25-5-2/h6-7,10-11,13,17H,4-5,8-9,12,14H2,1-3H3
• InChIKey: PVKCIRQREAFPLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-cyclopropyl-N-(4-ethoxybenzyl)-5-methyl-1-propyl-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): 3.1671205
• LogD (pH = 7.4): 3.1671638
• Log P: 3.1671643
• 摩尔折射率: 111.2911 cm^3
• 极化性: 37.768196 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: 2.92
• LOG S: -4.18
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8