1-{6-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: 691385
• 分子式: C19H21ClN4O
• 平均质量: 356.84924
• 单一同位素质量: 356.14038899
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)C(=O)CCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C19H21ClN4O/c1-2-17-21-8-11-23(17)10-7-18(25)24-9-6-16-14(12-24)13-4-3-5-15(20)19(13)22-16/h3-5,8,11,22H,2,6-7,9-10,12H2,1H3
• InChIKey: CKSWHSVLMGATOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-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-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(2-ethylimidazol-1-yl)propan-1-one
• 别名: 6-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: 14.427321
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.421971
• LogD (pH = 7.4): 2.2189858
• Log P: 2.415926
• 摩尔折射率: 99.1781 cm^3
• 极化性: 38.94745 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: 3.14
• LOG S: -4.48
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4