N-(cyclopropylmethyl)-N-(2-methoxyethyl)-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 611025
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(CC1CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(nn1C)C(C)C)CC1CC1
• InChI: InChI=1S/C15H25N3O2/c1-11(2)13-9-14(17(3)16-13)15(19)18(7-8-20-4)10-12-5-6-12/h9,11-12H,5-8,10H2,1-4H3
• InChIKey: AOYAVKSEAMPGSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-N-(2-methoxyethyl)-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-5-isopropyl-N-(2-methoxyethyl)-2-methylpyrazole-3-carboxamide
• 别名: N-(cyclopropylmethyl)-3-isopropyl-N-(2-methoxyethyl)-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7275198
• LogD (pH = 7.4): 1.7275926
• Log P: 1.7275935
• 摩尔折射率: 90.4891 cm^3
• 极化性: 30.048588 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 0.43
• LOG S: -1.6
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7