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

• ChemBase编号: 378032
• 分子式: C18H25N7O3
• 平均质量: 387.4362
• 单一同位素质量: 387.2018877
• SMILES: c12c(nn(c1CCC(C2)N1CCN(C(=O)c2nc[nH]n2)CC1)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCN(CC1)C(=O)c1nc[nH]n1)C(=O)O
• InChI: InChI=1S/C18H25N7O3/c1-2-5-25-14-4-3-12(10-13(14)15(22-25)18(27)28)23-6-8-24(9-7-23)17(26)16-19-11-20-21-16/h11-12H,2-10H2,1H3,(H,27,28)(H,19,20,21)
• InChIKey: BTAPKSUURDKYKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9302762
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0954301
• LogD (pH = 7.4): -2.624961
• Log P: -2.083073
• 摩尔折射率: 115.5424 cm^3
• 极化性: 38.056396 Å^3
• 极化表面积: 120.24 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: 7
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.81
• 极化表面积: 120.24 Å^2
• 可自由旋转的化学键: 5