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

• ChemBase编号: 821266
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1c(C)cccc1)C(=O)N(Cc1occc1)C
• Canonical SMILES: O=C(c1nn(c2c1CC(NCc1ccccc1C)CC2)C)N(Cc1ccco1)C
• InChI: InChI=1S/C23H28N4O2/c1-16-7-4-5-8-17(16)14-24-18-10-11-21-20(13-18)22(25-27(21)3)23(28)26(2)15-19-9-6-12-29-19/h4-9,12,18,24H,10-11,13-15H2,1-3H3
• InChIKey: LOCUPOCBFNWOSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N,1-dimethyl-5-{[(2-methylphenyl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N,1-dimethyl-5-{[(2-methylphenyl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-furylmethyl)-N,1-dimethyl-5-[(2-methylbenzyl)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): 0.088419266
• LogD (pH = 7.4): 1.175217
• Log P: 3.2628908
• 摩尔折射率: 125.7338 cm^3
• 极化性: 43.082172 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: 2.49
• LOG S: -4.54
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6