N-(cyclopropylmethyl)-N-(2-methoxyethyl)-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 517186
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: c1(C(=O)N(CC2CC2)CCOC)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(CC1CC1)CCOC
• InChI: InChI=1S/C15H25N3O2/c1-4-7-18-12(2)14(10-16-18)15(19)17(8-9-20-3)11-13-5-6-13/h10,13H,4-9,11H2,1-3H3
• InChIKey: AZCWHQZXSJCQTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-N-(2-methoxyethyl)-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-N-(2-methoxyethyl)-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-(cyclopropylmethyl)-N-(2-methoxyethyl)-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): 1.5115478
• LogD (pH = 7.4): 1.5115912
• Log P: 1.5115918
• 摩尔折射率: 91.241 cm^3
• 极化性: 30.049265 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: 1.23
• LOG S: -2.29
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8