N-(1-methoxybutan-2-yl)-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 655421
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC(COC)CC
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NC(COC)CC)C
• InChI: InChI=1S/C13H23N3O2/c1-5-7-11-8-12(16(3)15-11)13(17)14-10(6-2)9-18-4/h8,10H,5-7,9H2,1-4H3,(H,14,17)
• InChIKey: ISGXORZSUXFCQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxybutan-2-yl)-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-methoxybutan-2-yl)-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-[1-(methoxymethyl)propyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.517285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5639279
• LogD (pH = 7.4): 1.5640187
• Log P: 1.5640199
• 摩尔折射率: 82.6197 cm^3
• 极化性: 27.097307 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 1.02
• LOG S: -1.92
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7