1-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 624339
• 分子式: C18H19ClN4O
• 平均质量: 342.82266
• 单一同位素质量: 342.12473893
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)CC(n1cncc1)C)C2
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)Cl)CC(n1cncc1)C
• InChI: InChI=1S/C18H19ClN4O/c1-12(23-8-6-20-11-23)9-17(24)22-7-5-16-14(10-22)13-3-2-4-15(19)18(13)21-16/h2-4,6,8,11-12,21H,5,7,9-10H2,1H3
• InChIKey: UGJOOXWRUYGTLE-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-(1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(imidazol-1-yl)butan-1-one
• 别名: 6-chloro-2-[3-(1H-imidazol-1-yl)butanoyl]-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): 1.4796253
• LogD (pH = 7.4): 1.9441837
• Log P: 2.0089004
• 摩尔折射率: 94.5293 cm^3
• 极化性: 37.183514 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.15
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3