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

• ChemBase编号: 588173
• 分子式: C28H31N5O2
• 平均质量: 469.57804
• 单一同位素质量: 469.24777526
• SMILES: c1(c2c(n(n1)C)CCC(C2)N(Cc1noc(c1)c1ccccc1)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C)Cc1noc(c1)c1ccccc1
• InChI: InChI=1S/C28H31N5O2/c1-31(19-22-16-26(35-30-22)21-12-8-5-9-13-21)23-14-15-25-24(17-23)27(29-33(25)3)28(34)32(2)18-20-10-6-4-7-11-20/h4-13,16,23H,14-15,17-19H2,1-3H3
• InChIKey: CPFWYAWHOSVNDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8432558
• LogD (pH = 7.4): 3.5654795
• Log P: 4.0855145
• 摩尔折射率: 149.5299 cm^3
• 极化性: 53.24367 Å^3
• 极化表面积: 67.4 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: 6
• 质子供体: 0
• Log P: 3.4
• LOG S: -5.64
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 7