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

• ChemBase编号: 787350
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c12c(nn(c1CCC(C2)N(Cc1noc(c1)c1ccccc1)C)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(Cc1noc(c1)c1ccccc1)C)C(=O)O
• InChI: InChI=1S/C21H24N4O3/c1-3-25-18-10-9-16(12-17(18)20(22-25)21(26)27)24(2)13-15-11-19(28-23-15)14-7-5-4-6-8-14/h4-8,11,16H,3,9-10,12-13H2,1-2H3,(H,26,27)
• InChIKey: DVLQEFKXFHVKLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9975088
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34684193
• LogD (pH = 7.4): 0.29400265
• Log P: 0.34599605
• 摩尔折射率: 118.0503 cm^3
• 极化性: 41.29496 Å^3
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.15
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 6