N,1-dimethyl-N-(oxan-2-ylmethyl)-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 368814
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(CC1OCCCC1)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(CC1CCCCO1)C)C
• InChI: InChI=1S/C15H25N3O2/c1-4-7-12-10-14(18(3)16-12)15(19)17(2)11-13-8-5-6-9-20-13/h10,13H,4-9,11H2,1-3H3
• InChIKey: ACPVTEAZRWHFCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-(oxan-2-ylmethyl)-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2-dimethyl-N-(oxan-2-ylmethyl)-5-propylpyrazole-3-carboxamide
• 别名: N,1-dimethyl-3-propyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-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): 1.7586422
• LogD (pH = 7.4): 1.7587306
• Log P: 1.7587318
• 摩尔折射率: 90.3858 cm^3
• 极化性: 30.048899 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.28
• LOG S: -2.79
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5