N-benzyl-N,1-dimethyl-5-{[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 710599
• 分子式: C27H29N5O2
• 平均质量: 455.55146
• 单一同位素质量: 455.23212519
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1noc(c1)c1ccccc1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCc1noc(c1)c1ccccc1)CC2)C)Cc1ccccc1
• InChI: InChI=1S/C27H29N5O2/c1-31(18-19-9-5-3-6-10-19)27(33)26-23-15-21(13-14-24(23)32(2)29-26)28-17-22-16-25(34-30-22)20-11-7-4-8-12-20/h3-12,16,21,28H,13-15,17-18H2,1-2H3
• InChIKey: DBXLFRRMVGCFPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N,1-dimethyl-5-{[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-N,1-dimethyl-5-{[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-N,1-dimethyl-5-{[(5-phenyl-3-isoxazolyl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2678461
• LogD (pH = 7.4): 3.000881
• Log P: 3.7024665
• 摩尔折射率: 144.2352 cm^3
• 极化性: 51.399643 Å^3

Provided by Chembridge

• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 2.94
• LOG S: -6.13