5-{[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 622010
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c12c(nn(c1CCC(C2)N(Cc1nc(on1)CC)C)CC=C)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)N(Cc1noc(n1)CC)C)C(=O)O
• InChI: InChI=1S/C17H23N5O3/c1-4-8-22-13-7-6-11(9-12(13)16(19-22)17(23)24)21(3)10-14-18-15(5-2)25-20-14/h4,11H,1,5-10H2,2-3H3,(H,23,24)
• InChIKey: SZPDSHUWGSCSFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-{[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-allyl-5-[[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0041041
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5342333
• LogD (pH = 7.4): -1.0112431
• Log P: -0.5223243
• 摩尔折射率: 105.7253 cm^3
• 极化性: 34.820686 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: 1.42
• LOG S: -2.93
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 7