3-(5-{[4-(aminomethyl)piperidin-1-yl]methyl}-1H-indol-2-yl)-1H-indazole-6-carbonitrile

• ChemBase编号: 4728
• 分子式: C23H24N6
• 平均质量: 384.47686
• 单一同位素质量: 384.2062448
• SMILES: c1(cc2c(cc1)[nH]c(c2)c1c2c([nH]n1)cc(cc2)C#N)CN1CCC(CC1)CN
• Canonical SMILES: NCC1CCN(CC1)Cc1ccc2c(c1)cc([nH]2)c1n[nH]c2c1ccc(c2)C#N
• InChI: InChI=1S/C23H24N6/c24-12-15-5-7-29(8-6-15)14-17-2-4-20-18(9-17)11-22(26-20)23-19-3-1-16(13-25)10-21(19)27-28-23/h1-4,9-11,15,26H,5-8,12,14,24H2,(H,27,28)
• InChIKey: WBKUBPBCFYCSRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[4-(aminomethyl)piperidin-1-yl]methyl}-1H-indol-2-yl)-1H-indazole-6-carbonitrile
• IUPAC传统名: 3-(5-{[4-(aminomethyl)piperidin-1-yl]methyl}-1H-indol-2-yl)-1H-indazole-6-carbonitrile
• 别名: 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL-2-YL)-1H-INDAZOLE-6-CARBONITRILE

登记号

• PubChem SID: 160968160; 99443546
• PubChem CID: 16129574

理论计算性质

JChem

• Acid pKa: 13.023669
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.5586464
• LogD (pH = 7.4): -1.7731481
• Log P: 2.817418
• 摩尔折射率: 116.2654 cm^3
• 极化性: 48.01953 Å^3
• 极化表面积: 97.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.32
• LOG S: -4.52
• 溶解度: 1.16e-02 g/l

详细说明

DrugBank - DB07075

Drug information: experimental