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

• ChemBase编号: 593529
• 分子式: C18H17ClN4
• 平均质量: 324.80738
• 单一同位素质量: 324.11417424
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)Cc1cn(c(c1)C#N)C
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C18H17ClN4/c1-22-9-12(7-13(22)8-20)10-23-6-5-17-15(11-23)14-3-2-4-16(19)18(14)21-17/h2-4,7,9,21H,5-6,10-11H2,1H3
• InChIKey: KQBMPQCSDLUZFL-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)-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-({6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1-methylpyrrole-2-carbonitrile
• 别名: 4-[(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methyl]-1-methyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.822208
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4071932
• LogD (pH = 7.4): 3.1284592
• Log P: 3.1527681
• 摩尔折射率: 93.6567 cm^3
• 极化性: 36.394962 Å^3
• 极化表面积: 47.75 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: 1
• Log P: 3.08
• LOG S: -3.46
• 极化表面积: 47.75 Å^2
• 可自由旋转的化学键: 2