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

• ChemBase编号: 845483
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(Cc1nocc1)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(Cc1nocc1)C)C
• InChI: InChI=1S/C13H18N4O2/c1-4-5-10-8-12(17(3)14-10)13(18)16(2)9-11-6-7-19-15-11/h6-8H,4-5,9H2,1-3H3
• InChIKey: SXIRDYMCFZGGOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-(1,2-oxazol-3-ylmethyl)-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2-dimethyl-N-(1,2-oxazol-3-ylmethyl)-5-propylpyrazole-3-carboxamide
• 别名: N-(3-isoxazolylmethyl)-N,1-dimethyl-3-propyl-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): 1.0659754
• LogD (pH = 7.4): 1.0660634
• Log P: 1.0660645
• 摩尔折射率: 83.0625 cm^3
• 极化性: 26.48976 Å^3
• 极化表面积: 64.16 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: 5
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.79
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3