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

• ChemBase编号: 396944
• 分子式: C23H27FN4O2
• 平均质量: 410.4844832
• 单一同位素质量: 410.21180434
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(ccc(c1)F)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: Fc1ccc(c(c1)CNC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C)C
• InChI: InChI=1S/C23H27FN4O2/c1-15-6-7-17(24)11-16(15)13-25-18-8-9-21-20(12-18)22(26-28(21)3)23(29)27(2)14-19-5-4-10-30-19/h4-7,10-11,18,25H,8-9,12-14H2,1-3H3
• InChIKey: AOWAEPKRSLLAFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-fluoro-2-methylphenyl)methyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-{[(5-fluoro-2-methylphenyl)methyl]amino}-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(5-fluoro-2-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): 0.28007242
• LogD (pH = 7.4): 1.563361
• Log P: 3.4055927
• 摩尔折射率: 125.9502 cm^3
• 极化性: 42.760452 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: 2.63
• LOG S: -4.9
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6