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

• ChemBase编号: 601835
• 分子式: C22H24F2N4O2
• 平均质量: 414.4483664
• 单一同位素质量: 414.18673247
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(F)cccc1F)C(=O)N(Cc1occc1)C
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1c(F)cccc1F)CC2)C)N(Cc1ccco1)C
• InChI: InChI=1S/C22H24F2N4O2/c1-27(13-15-5-4-10-30-15)22(29)21-16-11-14(8-9-20(16)28(2)26-21)25-12-17-18(23)6-3-7-19(17)24/h3-7,10,14,25H,8-9,11-13H2,1-2H3
• InChIKey: LRUQVWYHCJTRGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2,6-difluorophenyl)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-difluorophenyl)methyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(2,6-difluorobenzyl)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): 0.51017696
• LogD (pH = 7.4): 2.2439137
• Log P: 3.0348732
• 摩尔折射率: 121.1254 cm^3
• 极化性: 40.723812 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: 2.32
• LOG S: -4.83
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6