4-(3-{[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}propyl)-1,2,5-oxadiazole-3-carboxylic acid

• ChemBase编号: 728878
• 分子式: C14H19N5O4
• 平均质量: 321.33176
• 单一同位素质量: 321.14370411
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCCc1c(non1)C(=O)O
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCCc1nonc1C(=O)O
• InChI: InChI=1S/C14H19N5O4/c1-8(2)10-7-11(19(3)16-10)13(20)15-6-4-5-9-12(14(21)22)18-23-17-9/h7-8H,4-6H2,1-3H3,(H,15,20)(H,21,22)
• InChIKey: BNQOJVDPXMPRJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}propyl)-1,2,5-oxadiazole-3-carboxylic acid
• IUPAC传统名: 4-{3-[(5-isopropyl-2-methylpyrazol-3-yl)formamido]propyl}-1,2,5-oxadiazole-3-carboxylic acid
• 别名: 4-(3-{[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]amino}propyl)-1,2,5-oxadiazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.732345
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0377944
• LogD (pH = 7.4): -2.5598392
• Log P: 0.6360688
• 摩尔折射率: 93.4065 cm^3
• 极化性: 29.958433 Å^3
• 极化表面积: 123.14 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: 2
• Log P: 1.42
• LOG S: -2.76
• 极化表面积: 123.14 Å^2
• 可自由旋转的化学键: 7