5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole

• ChemBase编号: 5701
• 分子式: C24H23N5O
• 平均质量: 397.47232
• 单一同位素质量: 397.19026038
• SMILES: Cc1n[nH]c2ccc(cc12)c1cncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)c1
• Canonical SMILES: N[C@@H](Cc1c[nH]c2c1cccc2)COc1cncc(c1)c1ccc2c(c1)c(C)n[nH]2
• InChI: InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1
• InChIKey: YWTBGJGMTBHQTM-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
• IUPAC传统名: 5-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
• 别名: (2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE

登记号

• PubChem SID: 99444544; 160969128
• PubChem CID: 10172943

理论计算性质

JChem

• Acid pKa: 14.172509
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.0902144
• LogD (pH = 7.4): 1.2588774
• Log P: 3.074239
• 摩尔折射率: 118.1812 cm^3
• 极化性: 49.064163 Å^3
• 极化表面积: 92.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.72
• LOG S: -5.36
• 溶解度: 1.72e-03 g/l

详细说明

DrugBank - DB08073

Drug information: experimental