2-methyl-3-[(5-methyl-1-propyl-1H-pyrazol-4-yl)formamido]propanoic acid

• ChemBase编号: 705900
• 分子式: C12H19N3O3
• 平均质量: 253.29756
• 单一同位素质量: 253.14264148
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCC(C(=O)O)C
• Canonical SMILES: Cc1c(cnn1CCC)C(=O)NCC(C(=O)O)C
• InChI: InChI=1S/C12H19N3O3/c1-4-5-15-9(3)10(7-14-15)11(16)13-6-8(2)12(17)18/h7-8H,4-6H2,1-3H3,(H,13,16)(H,17,18)
• InChIKey: SFULMROUQRSHIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[(5-methyl-1-propyl-1H-pyrazol-4-yl)formamido]propanoic acid
• IUPAC传统名: 2-methyl-3-[(5-methyl-1-propylpyrazol-4-yl)formamido]propanoic acid
• 别名: 2-methyl-3-{[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]amino}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8290422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.86587375
• LogD (pH = 7.4): -2.4384432
• Log P: 0.8122962
• 摩尔折射率: 78.7173 cm^3
• 极化性: 25.138943 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: 0.91
• LOG S: -1.82
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6