2-[1-(6-{6-[(propan-2-yl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid

• ChemBase编号: 5190
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1cc(nc(c1)n1cc(cc1)CC(=O)O)n1c2c(cn1)ccc(c2)NC(C)C
• Canonical SMILES: CC(Nc1ccc2c(c1)n(nc2)c1cncc(n1)n1ccc(c1)CC(=O)O)C
• InChI: InChI=1S/C20H20N6O2/c1-13(2)23-16-4-3-15-9-22-26(17(15)8-16)19-11-21-10-18(24-19)25-6-5-14(12-25)7-20(27)28/h3-6,8-13,23H,7H2,1-2H3,(H,27,28)
• InChIKey: BBYRUZKRFAIQSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(6-{6-[(propan-2-yl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid
• IUPAC传统名: (1-{6-[6-(isopropylamino)indazol-1-yl]pyrazin-2-yl}pyrrol-3-yl)acetic acid
• 别名: [1-(6-{6-[(1-methylethyl)amino]-1H-indazol-1-yl}pyrazin-2-yl)-1H-pyrrol-3-yl]acetic acid

登记号

• PubChem SID: 99444017; 160968620
• PubChem CID: 16224058

理论计算性质

JChem

• Acid pKa: 3.8526769
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.86436385
• LogD (pH = 7.4): -0.83380127
• Log P: 1.6103245
• 摩尔折射率: 117.4818 cm^3
• 极化性: 40.61448 Å^3
• 极化表面积: 97.86 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: 2.6
• LOG S: -3.35
• 溶解度: 1.67e-01 g/l

详细说明

DrugBank - DB07546

Drug information: experimental