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

• ChemBase编号: 641623
• 分子式: C16H17ClN4
• 平均质量: 300.78598
• 单一同位素质量: 300.11417424
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)Cc1nc([nH]c1)C
• Canonical SMILES: Cc1[nH]cc(n1)CN1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C16H17ClN4/c1-10-18-7-11(19-10)8-21-6-5-15-13(9-21)12-3-2-4-14(17)16(12)20-15/h2-4,7,20H,5-6,8-9H2,1H3,(H,18,19)
• InChIKey: YRWRRFQKOYKCIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-2-methyl-1H-imidazole
• IUPAC传统名: 4-({6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-2-methyl-1H-imidazole
• 别名: 6-chloro-2-[(2-methyl-1H-imidazol-4-yl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 13.4247055
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.0046693
• LogD (pH = 7.4): 2.0575063
• Log P: 2.159177
• 摩尔折射率: 85.2754 cm^3
• 极化性: 33.667847 Å^3
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.0
• LOG S: -2.95
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 2