3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)propanamide

• ChemBase编号: 646299
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N(Cc1occc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)CCc1c(C)n[nH]c1C)Cc1ccco1)CO
• InChI: InChI=1S/C17H25N3O3/c1-4-14(11-21)20(10-15-6-5-9-23-15)17(22)8-7-16-12(2)18-19-13(16)3/h5-6,9,14,21H,4,7-8,10-11H2,1-3H3,(H,18,19)
• InChIKey: NVTYBJYRAFVACX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)propanamide
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)propanamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.840409
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3613762
• LogD (pH = 7.4): 1.3647596
• Log P: 1.364803
• 摩尔折射率: 89.2494 cm^3
• 极化性: 33.69764 Å^3
• 极化表面积: 82.36 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: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.49
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 8