N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 228239
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1n[nH]c3c1CCC3)c[nH]2
• InChI: InChI=1S/C18H20N4O2/c1-24-12-5-6-15-14(9-12)11(10-20-15)7-8-19-18(23)17-13-3-2-4-16(13)21-22-17/h5-6,9-10,20H,2-4,7-8H2,1H3,(H,19,23)(H,21,22)
• InChIKey: VHTYMGYTGVHWMZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164284149
• PubChem CID: 71755354

理论计算性质

• Acid pKa: 13.43069
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4635966
• LogD (pH = 7.4): 2.4636004
• Log P: 2.4636006
• 摩尔折射率: 93.1785 cm^3
• 极化性: 35.60875 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