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

• ChemBase编号: 787891
• 分子式: C13H19N5O3
• 平均质量: 293.32166
• 单一同位素质量: 293.14878949
• SMILES: c1(nc(no1)C)C(N(Cc1cn(nc1)CCC(=O)O)C)C
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN(C(c1onc(n1)C)C)C
• InChI: InChI=1S/C13H19N5O3/c1-9(13-15-10(2)16-21-13)17(3)7-11-6-14-18(8-11)5-4-12(19)20/h6,8-9H,4-5,7H2,1-3H3,(H,19,20)
• InChIKey: JSVSTWBTKLCDOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4204638
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8522451
• LogD (pH = 7.4): -2.6863937
• Log P: -1.7975378
• 摩尔折射率: 87.9621 cm^3
• 极化性: 28.628077 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: -0.06
• LOG S: -4.67
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 7