5-[({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)amino]-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 856663
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1nc2n(c1)cc(cc2)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1cn2c(n1)ccc(c2)C)C(=O)O)C
• InChI: InChI=1S/C21H27N5O2/c1-13(2)10-26-18-6-5-15(8-17(18)20(24-26)21(27)28)22-9-16-12-25-11-14(3)4-7-19(25)23-16/h4,7,11-13,15,22H,5-6,8-10H2,1-3H3,(H,27,28)
• InChIKey: AEKQDMZEAKYPJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)amino]-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-[({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)amino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-isobutyl-5-{[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0368867
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4462599
• LogD (pH = 7.4): 0.46666673
• Log P: 0.4758319
• 摩尔折射率: 120.2151 cm^3
• 极化性: 40.928333 Å^3
• 极化表面积: 84.45 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: 5
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.19
• 极化表面积: 84.45 Å^2
• 可自由旋转的化学键: 6