5-{[(2,6-difluoro-3-methylphenyl)methyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 836995
• 分子式: C23H26F2N4O2
• 平均质量: 428.4749464
• 单一同位素质量: 428.20238253
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(c(ccc1F)C)F)C(=O)N(Cc1occc1)C
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1c(F)ccc(c1F)C)CC2)C)N(Cc1ccco1)C
• InChI: InChI=1S/C23H26F2N4O2/c1-14-6-8-19(24)18(21(14)25)12-26-15-7-9-20-17(11-15)22(27-29(20)3)23(30)28(2)13-16-5-4-10-31-16/h4-6,8,10,15,26H,7,9,11-13H2,1-3H3
• InChIKey: DBDVVXSLBXLNRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2,6-difluoro-3-methylphenyl)methyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[(2,6-difluoro-3-methylphenyl)methyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(2,6-difluoro-3-methylbenzyl)amino]-N-(2-furylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.99456495
• LogD (pH = 7.4): 2.726804
• Log P: 3.5482948
• 摩尔折射率: 126.1666 cm^3
• 极化性: 42.480614 Å^3
• 极化表面积: 63.3 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: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -5.23
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6