5-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 427389
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c12c(nn(c1CCC(C2)N1CCN(C2Cc3c(C2)cccc3)CC1)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCN(CC1)C1Cc2c(C1)cccc2)C(=O)O
• InChI: InChI=1S/C24H32N4O2/c1-2-9-28-22-8-7-19(16-21(22)23(25-28)24(29)30)26-10-12-27(13-11-26)20-14-17-5-3-4-6-18(17)15-20/h3-6,19-20H,2,7-16H2,1H3,(H,29,30)
• InChIKey: GGLDBWXKAJHGCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-1-propyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.602128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0886033
• LogD (pH = 7.4): 1.076217
• Log P: 1.090263
• 摩尔折射率: 130.4257 cm^3
• 极化性: 45.322975 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.5
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5