5-[4-(4-acetylphenyl)piperazin-1-yl]-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 604218
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCN(c2ccc(C(=O)C)cc2)CC1)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCN(CC1)c1ccc(cc1)C(=O)C)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C28H35N5O3/c1-4-33-26-10-9-24(17-25(26)27(29-33)28(35)30(3)18-21-11-16-36-19-21)32-14-12-31(13-15-32)23-7-5-22(6-8-23)20(2)34/h5-8,11,16,19,24H,4,9-10,12-15,17-18H2,1-3H3
• InChIKey: NFGVLDRVVDZOGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-acetylphenyl)piperazin-1-yl]-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[4-(4-acetylphenyl)piperazin-1-yl]-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[4-(4-acetylphenyl)-1-piperazinyl]-1-ethyl-N-(3-furylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.563435
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7325395
• LogD (pH = 7.4): 3.0227866
• Log P: 3.1407385
• 摩尔折射率: 153.1972 cm^3
• 极化性: 52.838875 Å^3
• 极化表面积: 74.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.26
• LOG S: -4.33
• 极化表面积: 74.82 Å^2
• 可自由旋转的化学键: 6