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

• ChemBase编号: 538360
• 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)NCc1cc(cc(c1)F)F)C(=O)N(Cc1occc1)C
• Canonical SMILES: Fc1cc(CNC2CCc3c(C2)c(nn3C)C(=O)N(Cc2ccco2)C)cc(c1)F
• InChI: InChI=1S/C22H24F2N4O2/c1-27(13-18-4-3-7-30-18)22(29)21-19-11-17(5-6-20(19)28(2)26-21)25-12-14-8-15(23)10-16(24)9-14/h3-4,7-10,17,25H,5-6,11-13H2,1-2H3
• InChIKey: PYKQRSOSOOYDNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3,5-difluorophenyl)methyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[(3,5-difluorophenyl)methyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(3,5-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): 0.0070854747
• LogD (pH = 7.4): 1.4939271
• Log P: 3.0348732
• 摩尔折射率: 121.1254 cm^3
• 极化性: 40.724068 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: -5.09
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6