2-(4-chlorophenyl)-6-[3-(1H-imidazol-1-yl)propyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 198911
• 分子式: C26H24ClN5O2
• 平均质量: 473.95406
• 单一同位素质量: 473.16185271
• SMILES: N12C(C(=O)N(CC2=O)CCCn2cncc2)Cc2c(C1c1ccc(cc1)Cl)[nH]c1c2cccc1
• Canonical SMILES: Clc1ccc(cc1)C1N2C(=O)CN(C(=O)C2Cc2c1[nH]c1c2cccc1)CCCn1ccnc1
• InChI: InChI=1S/C26H24ClN5O2/c27-18-8-6-17(7-9-18)25-24-20(19-4-1-2-5-21(19)29-24)14-22-26(34)31(15-23(33)32(22)25)12-3-11-30-13-10-28-16-30/h1-2,4-10,13,16,22,25,29H,3,11-12,14-15H2
• InChIKey: POONDKLWNWJHGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-6-[3-(1H-imidazol-1-yl)propyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: 2-(4-chlorophenyl)-6-[3-(imidazol-1-yl)propyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

登记号

• PubChem SID: 164254821
• PubChem CID: 5159921

理论计算性质

• Acid pKa: 15.169946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.054202
• LogD (pH = 7.4): 2.518373
• Log P: 2.5870383
• 摩尔折射率: 129.9254 cm^3
• 极化性: 50.91579 Å^3
• 极化表面积: 74.23 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