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

• ChemBase编号: 476590
• 分子式: C18H19ClN4O
• 平均质量: 342.82266
• 单一同位素质量: 342.12473893
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)C(=O)CCCn1cncc1
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)Cl)CCCn1cncc1
• InChI: InChI=1S/C18H19ClN4O/c19-15-4-1-3-13-14-11-23(9-6-16(14)21-18(13)15)17(24)5-2-8-22-10-7-20-12-22/h1,3-4,7,10,12,21H,2,5-6,8-9,11H2
• InChIKey: TZYCFLSAGPJPSK-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}-4-(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}-4-(imidazol-1-yl)butan-1-one
• 别名: 6-chloro-2-[4-(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): 1.3481221
• LogD (pH = 7.4): 1.8122883
• Log P: 1.8809866
• 摩尔折射率: 94.8655 cm^3
• 极化性: 37.18377 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: 2.74
• LOG S: -4.04
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4