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

• ChemBase编号: 489493
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NCc1nc(on1)c1occc1)C(=O)O
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NCc1noc(n1)c1ccco1)C(=O)O
• InChI: InChI=1S/C18H19N5O4/c1-2-7-23-13-6-5-11(9-12(13)16(21-23)18(24)25)19-10-15-20-17(27-22-15)14-4-3-8-26-14/h2-4,8,11,19H,1,5-7,9-10H2,(H,24,25)
• InChIKey: JVMWSFBLYYWEGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0536244
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.48601237
• LogD (pH = 7.4): -0.69368356
• Log P: -0.48615068
• 摩尔折射率: 118.8555 cm^3
• 极化性: 36.551605 Å^3
• 极化表面积: 119.21 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: 8
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.9
• 极化表面积: 119.21 Å^2
• 可自由旋转的化学键: 7