N-(furan-2-ylmethyl)-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: 684236
• 分子式: C25H27N5O3
• 平均质量: 445.51358
• 单一同位素质量: 445.21138975
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1noc(c1)c1ccccc1)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NCc1noc(c1)c1ccccc1)C)Cc1ccco1
• InChI: InChI=1S/C25H27N5O3/c1-29(16-20-9-6-12-32-20)25(31)24-21-13-18(10-11-22(21)30(2)27-24)26-15-19-14-23(33-28-19)17-7-4-3-5-8-17/h3-9,12,14,18,26H,10-11,13,15-16H2,1-2H3
• InChIKey: CNUJUBPWMHBTDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-N,1-dimethyl-5-{[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-furylmethyl)-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

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32810563
• LogD (pH = 7.4): 2.0611398
• Log P: 2.7627132
• 摩尔折射率: 136.6261 cm^3
• 极化性: 48.2552 Å^3
• 极化表面积: 89.33 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: 7
• 质子供体: 1
• Log P: 2.11
• LOG S: -5.39
• 极化表面积: 89.33 Å^2
• 可自由旋转的化学键: 7