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

• ChemBase编号: 842620
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c12c(nn(c1CCC(C2)N1CCN(Cc2ncccc2)CC1)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCN(CC1)Cc1ccccn1)C(=O)O
• InChI: InChI=1S/C21H29N5O2/c1-2-9-26-19-7-6-17(14-18(19)20(23-26)21(27)28)25-12-10-24(11-13-25)15-16-5-3-4-8-22-16/h3-5,8,17H,2,6-7,9-15H2,1H3,(H,27,28)
• InChIKey: ZGRJVYCWGSNCIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8814063
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.44158462
• LogD (pH = 7.4): -0.52041686
• Log P: -0.43656301
• 摩尔折射率: 120.0118 cm^3
• 极化性: 41.6288 Å^3
• 极化表面积: 74.49 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: 6
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.11
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6