N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 228055
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1n[nH]c3c1CCCC3)c[nH]2
• InChI: InChI=1S/C19H22N4O2/c1-25-13-6-7-16-15(10-13)12(11-21-16)8-9-20-19(24)18-14-4-2-3-5-17(14)22-23-18/h6-7,10-11,21H,2-5,8-9H2,1H3,(H,20,24)(H,22,23)
• InChIKey: ZUZRYWABIBHGIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

登记号

• PubChem SID: 164283965
• PubChem CID: 71755173

理论计算性质

• Acid pKa: 13.435297
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.9081652
• LogD (pH = 7.4): 2.908169
• Log P: 2.9081695
• 摩尔折射率: 97.7795 cm^3
• 极化性: 37.45084 Å^3
• 极化表面积: 82.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds