(5-{3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl}-2H-1,2,3-triazol-4-yl)methanol

• ChemBase编号: 4865
• 分子式: C24H25N7O
• 平均质量: 427.5016
• 单一同位素质量: 427.21205846
• SMILES: c1c(cc2c(c1)c(n[nH]2)c1[nH]c2c(c1)cc(cc2)CN1CCCCC1)c1c(n[nH]n1)CO
• Canonical SMILES: OCc1n[nH]nc1c1ccc2c(c1)[nH]nc2c1[nH]c2c(c1)cc(cc2)CN1CCCCC1
• InChI: InChI=1S/C24H25N7O/c32-14-22-23(29-30-27-22)16-5-6-18-20(11-16)26-28-24(18)21-12-17-10-15(4-7-19(17)25-21)13-31-8-2-1-3-9-31/h4-7,10-12,25,32H,1-3,8-9,13-14H2,(H,26,28)(H,27,29,30)
• InChIKey: FNWHPLLNMLOZTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl}-2H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: (5-{3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl}-2H-1,2,3-triazol-4-yl)methanol
• 别名: (5-{3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-1H-INDAZOL-6-YL}-2H-1,2,3-TRIAZOL-4-YL)METHANOL

登记号

• PubChem SID: 160968297; 99443684
• PubChem CID: 16058617

理论计算性质

JChem

• Acid pKa: 9.695138
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.3023888
• LogD (pH = 7.4): 1.1362786
• Log P: 2.433114
• 摩尔折射率: 126.1599 cm^3
• 极化性: 52.105396 Å^3
• 极化表面积: 109.51 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: 3.81
• LOG S: -4.38
• 溶解度: 1.80e-02 g/l

详细说明

DrugBank - DB07213

Drug information: experimental