4-({methyl[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 695720
• 分子式: C11H15N5O3
• 平均质量: 265.2685
• 单一同位素质量: 265.11748937
• SMILES: c1(nc(no1)C)C(N(Cc1c(n[nH]c1)C(=O)O)C)C
• Canonical SMILES: CN(C(c1onc(n1)C)C)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C11H15N5O3/c1-6(10-13-7(2)15-19-10)16(3)5-8-4-12-14-9(8)11(17)18/h4,6H,5H2,1-3H3,(H,12,14)(H,17,18)
• InChIKey: WPYUFKZRCZDRJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9110932
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8299944
• LogD (pH = 7.4): -2.5245569
• Log P: -1.7837266
• 摩尔折射率: 68.8463 cm^3
• 极化性: 24.970821 Å^3
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.23
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 5