5-(3-chlorophenyl)-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1,2,4-triazin-3-amine

• ChemBase编号: 364848
• 分子式: C20H26ClN5O
• 平均质量: 387.90634
• 单一同位素质量: 387.18258816
• SMILES: n1c(nncc1c1cc(Cl)ccc1)NCC1(N2CCOCC2)CCCCC1
• Canonical SMILES: Clc1cccc(c1)c1cnnc(n1)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C20H26ClN5O/c21-17-6-4-5-16(13-17)18-14-23-25-19(24-18)22-15-20(7-2-1-3-8-20)26-9-11-27-12-10-26/h4-6,13-14H,1-3,7-12,15H2,(H,22,24,25)
• InChIKey: HRCOXJQFWZCXTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-chlorophenyl)-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(3-chlorophenyl)-N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-1,2,4-triazin-3-amine
• 别名: 5-(3-chlorophenyl)-N-{[1-(4-morpholinyl)cyclohexyl]methyl}-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.316876
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3498995
• LogD (pH = 7.4): 3.0036888
• Log P: 3.3818333
• 摩尔折射率: 110.2918 cm^3
• 极化性: 42.629753 Å^3
• 极化表面积: 63.17 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: 5
• 质子供体: 1
• Log P: 4.8
• LOG S: -4.16
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5