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

• ChemBase编号: 707412
• 分子式: C10H13N5O3
• 平均质量: 251.24192
• 单一同位素质量: 251.1018393
• SMILES: c1(c(c[nH]n1)CN(Cc1nc(on1)C)C)C(=O)O
• Canonical SMILES: CN(Cc1c[nH]nc1C(=O)O)Cc1noc(n1)C
• InChI: InChI=1S/C10H13N5O3/c1-6-12-8(14-18-6)5-15(2)4-7-3-11-13-9(7)10(16)17/h3H,4-5H2,1-2H3,(H,11,13)(H,16,17)
• InChIKey: KXDFWDMVEPBTAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9107342
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0613387
• LogD (pH = 7.4): -3.1033235
• Log P: -1.6552826
• 摩尔折射率: 64.3524 cm^3
• 极化性: 23.153038 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: -0.58
• LOG S: -1.85
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 5