4-[6-({[(1r,4r)-4-methylcyclohexyl]amino}methyl)-1H,4H-indeno[1,2-c]pyrazol-3-yl]benzoic acid

• ChemBase编号: 4971
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: C[C@H]1CC[C@@H](CC1)NCc1cc2c(cc1)c1c(C2)c(n[nH]1)c1ccc(cc1)C(=O)O
• Canonical SMILES: C[C@@H]1CC[C@H](CC1)NCc1ccc2c(c1)Cc1c2[nH]nc1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)/t15-,20-
• InChIKey: MEDLHZCDTXWLOC-SGNKCFNYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-({[(1r,4r)-4-methylcyclohexyl]amino}methyl)-1H,4H-indeno[1,2-c]pyrazol-3-yl]benzoic acid
• IUPAC传统名: 4-[6-({[(1r,4r)-4-methylcyclohexyl]amino}methyl)-1H,4H-indeno[1,2-c]pyrazol-3-yl]benzoic acid
• 别名: 4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROINDENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID

登记号

• PubChem SID: 160968403; 99443791
• PubChem CID: 9844011

理论计算性质

JChem

• Acid pKa: 3.8921144
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.8160973
• LogD (pH = 7.4): 2.6793966
• Log P: 2.8173463
• 摩尔折射率: 119.2695 cm^3
• 极化性: 47.979233 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.28
• LOG S: -5.16
• 溶解度: 2.81e-03 g/l

详细说明

DrugBank - DB07320

Drug information: experimental