N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-amine

• ChemBase编号: 528809
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1(c(nnc1)CCNc1nc2c(cc3c(c2)CCC3)c(c1)C)CC
• Canonical SMILES: CCn1cnnc1CCNc1cc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C19H23N5/c1-3-24-12-21-23-19(24)7-8-20-18-9-13(2)16-10-14-5-4-6-15(14)11-17(16)22-18/h9-12H,3-8H2,1-2H3,(H,20,22)
• InChIKey: HKRHTWMVDLBORD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-amine
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-amine
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-methyl-7,8-dihydro-6H-cyclopenta[g]quinolin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7723838
• LogD (pH = 7.4): 3.0417976
• Log P: 3.2554576
• 摩尔折射率: 99.8643 cm^3
• 极化性: 37.22816 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.14
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5