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

• ChemBase编号: 433675
• 分子式: C22H23F3N4O2
• 平均质量: 432.4388296
• 单一同位素质量: 432.17731066
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cc(c(c(c1)F)F)F)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NCc1cc(F)c(c(c1)F)F)C)Cc1ccco1
• InChI: InChI=1S/C22H23F3N4O2/c1-28(12-15-4-3-7-31-15)22(30)21-16-10-14(5-6-19(16)29(2)27-21)26-11-13-8-17(23)20(25)18(24)9-13/h3-4,7-9,14,26H,5-6,10-12H2,1-2H3
• InChIKey: LZHMRHOTZOIKNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N,1-dimethyl-5-{[(3,4,5-trifluorophenyl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N,1-dimethyl-5-{[(3,4,5-trifluorophenyl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-furylmethyl)-N,1-dimethyl-5-[(3,4,5-trifluorobenzyl)amino]-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): 0.20873775
• LogD (pH = 7.4): 1.7676278
• Log P: 3.1775753
• 摩尔折射率: 121.3418 cm^3
• 极化性: 40.48129 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: 2.33
• LOG S: -5.38
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6