3-[4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-1H-pyrazol-1-yl]propanoic acid

• ChemBase编号: 473791
• 分子式: C12H17N5O3
• 平均质量: 279.29508
• 单一同位素质量: 279.13313943
• SMILES: c1(nnc(o1)C)CN(Cc1cn(nc1)CCC(=O)O)C
• Canonical SMILES: CN(Cc1nnc(o1)C)Cc1cnn(c1)CCC(=O)O
• InChI: InChI=1S/C12H17N5O3/c1-9-14-15-11(20-9)8-16(2)6-10-5-13-17(7-10)4-3-12(18)19/h5,7H,3-4,6,8H2,1-2H3,(H,18,19)
• InChIKey: NWFMFEYGXJQYPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.562979
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3521755
• LogD (pH = 7.4): -4.358696
• Log P: -3.2656307
• 摩尔折射率: 83.594 cm^3
• 极化性: 26.8045 Å^3
• 极化表面积: 97.28 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: 7
• 质子供体: 1
• Log P: -0.4
• LOG S: -4.28
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 7