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

• ChemBase编号: 466346
• 分子式: C19H19ClN4
• 平均质量: 338.83396
• 单一同位素质量: 338.12982431
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)Cc1cn(c(c1)C#N)CC
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C19H19ClN4/c1-2-24-11-13(8-14(24)9-21)10-23-7-6-18-16(12-23)15-4-3-5-17(20)19(15)22-18/h3-5,8,11,22H,2,6-7,10,12H2,1H3
• InChIKey: JMBQYHYWEIYPET-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-ethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-({6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1-ethylpyrrole-2-carbonitrile
• 别名: 4-[(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)methyl]-1-ethyl-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): 2.7951434
• LogD (pH = 7.4): 3.4872684
• Log P: 3.509576
• 摩尔折射率: 98.4053 cm^3
• 极化性: 38.239338 Å^3
• 极化表面积: 47.75 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: 3.61
• LOG S: -4.01
• 极化表面积: 47.75 Å^2
• 可自由旋转的化学键: 3