11-{5-chloro-2-[3-(1H-imidazol-1-yl)propoxy]phenyl}-4,6,10,12-tetraazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one

• ChemBase编号: 864263
• 分子式: C20H17ClN6O2
• 平均质量: 408.84098
• 单一同位素质量: 408.11015149
• SMILES: c1(nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2)c1c(ccc(c1)Cl)OCCCn1cncc1
• Canonical SMILES: Clc1ccc(c(c1)c1[nH]c2c(n1)cc1c(c2)[nH]c(=O)[nH]1)OCCCn1ccnc1
• InChI: InChI=1S/C20H17ClN6O2/c21-12-2-3-18(29-7-1-5-27-6-4-22-11-27)13(8-12)19-23-14-9-16-17(10-15(14)24-19)26-20(28)25-16/h2-4,6,8-11H,1,5,7H2,(H,23,24)(H2,25,26,28)
• InChIKey: PIZLKFAPHWVHLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{5-chloro-2-[3-(1H-imidazol-1-yl)propoxy]phenyl}-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• IUPAC传统名: 11-{5-chloro-2-[3-(imidazol-1-yl)propoxy]phenyl}-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• 别名: 6-{5-chloro-2-[3-(1H-imidazol-1-yl)propoxy]phenyl}-3,5-dihydroimidazo[4,5-f]benzimidazol-2(1H)-one

理论计算性质

JChem

• LogD (pH = 7.4): 2.8009417
• Log P: 2.8696978
• 摩尔折射率: 122.0808 cm^3
• 极化性: 42.736904 Å^3
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.931537
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.335707

Provided by Chembridge

• Log P: 3.44
• LOG S: -6.23
• 极化表面积: 104.38 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3