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

• ChemBase编号: 753663
• 分子式: C26H27N5O2
• 平均质量: 441.52488
• 单一同位素质量: 441.21647513
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCc1noc(c1)c1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCc1noc(c1)c1ccccc1)CC2)Cc1ccccc1
• InChI: InChI=1S/C26H27N5O2/c1-27-26(32)25-22-14-20(12-13-23(22)31(29-25)17-18-8-4-2-5-9-18)28-16-21-15-24(33-30-21)19-10-6-3-7-11-19/h2-11,15,20,28H,12-14,16-17H2,1H3,(H,27,32)
• InChIKey: SLMRTYHQSDUBMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.178302
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.047051
• LogD (pH = 7.4): 2.7799375
• Log P: 3.4787905
• 摩尔折射率: 139.3385 cm^3
• 极化性: 49.556816 Å^3
• 极化表面积: 84.98 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: 2
• Log P: 3.22
• LOG S: -6.21
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 7