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

• ChemBase编号: 838844
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1noc(c1)c1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCc1noc(c1)c1ccccc1)CC2)CC
• InChI: InChI=1S/C21H25N5O2/c1-3-26-18-10-9-15(11-17(18)20(24-26)21(27)22-2)23-13-16-12-19(28-25-16)14-7-5-4-6-8-14/h4-8,12,15,23H,3,9-11,13H2,1-2H3,(H,22,27)
• InChIKey: UXFLGPYEMRQPNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-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-ethyl-N-methyl-5-{[(5-phenyl-1,2-oxazol-3-yl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-ethyl-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: 14.187349
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3226581
• LogD (pH = 7.4): 1.4103345
• Log P: 2.1111252
• 摩尔折射率: 119.4745 cm^3
• 极化性: 41.797543 Å^3
• 极化表面积: 84.98 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: 2
• Log P: 2.18
• LOG S: -5.0
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 5