1-(2-methylpropyl)-5-(1,2,3,6-tetrahydropyridin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 321257
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c12c(nn(c1CCC(C2)N1CC=CCC1)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N1CCC=CC1)C(=O)O)C
• InChI: InChI=1S/C17H25N3O2/c1-12(2)11-20-15-7-6-13(19-8-4-3-5-9-19)10-14(15)16(18-20)17(21)22/h3-4,12-13H,5-11H2,1-2H3,(H,21,22)
• InChIKey: KEQFHVPTKBWAAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-5-(1,2,3,6-tetrahydropyridin-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-(3,6-dihydro-2H-pyridin-1-yl)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-(3,6-dihydropyridin-1(2H)-yl)-1-isobutyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8977528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14044866
• LogD (pH = 7.4): 0.115430616
• Log P: 0.14032063
• 摩尔折射率: 99.6044 cm^3
• 极化性: 33.008663 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.56
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4