2-[(1-methyl-3-propyl-1H-pyrazol-5-yl)formamido]butanoic acid

• ChemBase编号: 752826
• 分子式: C12H19N3O3
• 平均质量: 253.29756
• 单一同位素质量: 253.14264148
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC(C(=O)O)CC
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NC(C(=O)O)CC
• InChI: InChI=1S/C12H19N3O3/c1-4-6-8-7-10(15(3)14-8)11(16)13-9(5-2)12(17)18/h7,9H,4-6H2,1-3H3,(H,13,16)(H,17,18)
• InChIKey: OETBGDPKUKCVMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methyl-3-propyl-1H-pyrazol-5-yl)formamido]butanoic acid
• IUPAC传统名: 2-[(2-methyl-5-propylpyrazol-3-yl)formamido]butanoic acid
• 别名: 2-{[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]amino}butanoic acid

理论计算性质

JChem

• Acid pKa: 3.5187798
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.74885213
• LogD (pH = 7.4): -2.1336515
• Log P: 1.0887072
• 摩尔折射率: 77.7359 cm^3
• 极化性: 25.138523 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.46
• LOG S: -1.44
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6