1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 338438
• 分子式: C19H21ClN4O
• 平均质量: 356.84924
• 单一同位素质量: 356.14038899
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)C(=O)CCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCc2c(C1)c1cc(Cl)ccc1[nH]2
• InChI: InChI=1S/C19H21ClN4O/c1-2-18-21-7-10-23(18)9-6-19(25)24-8-5-17-15(12-24)14-11-13(20)3-4-16(14)22-17/h3-4,7,10-11,22H,2,5-6,8-9,12H2,1H3
• InChIKey: ICNJFIGTIUOSMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(2-ethylimidazol-1-yl)propan-1-one
• 别名: 8-chloro-2-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.399395
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.421971
• LogD (pH = 7.4): 2.218986
• Log P: 2.415926
• 摩尔折射率: 99.1781 cm^3
• 极化性: 38.928295 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.21
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4