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

• ChemBase编号: 748218
• 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(c(F)ccc1)F)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NCc1cccc(c1F)F)C)Cc1ccco1
• InChI: InChI=1S/C22H24F2N4O2/c1-27(13-16-6-4-10-30-16)22(29)21-17-11-15(8-9-19(17)28(2)26-21)25-12-14-5-3-7-18(23)20(14)24/h3-7,10,15,25H,8-9,11-13H2,1-2H3
• InChIKey: OWESAATYWPFAMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2,3-difluorophenyl)methyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[(2,3-difluorophenyl)methyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(2,3-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): 0.22104265
• LogD (pH = 7.4): 1.8901151
• Log P: 3.0348732
• 摩尔折射率: 121.1254 cm^3
• 极化性: 40.721855 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: 2.25
• LOG S: -5.75
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6