4-{1-[1-methyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl}morpholine

• ChemBase编号: 627046
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(nc(nn1C)c1ccncc1)C1(N2CCOCC2)CCCCC1
• Canonical SMILES: Cn1nc(nc1C1(CCCCC1)N1CCOCC1)c1ccncc1
• InChI: InChI=1S/C18H25N5O/c1-22-17(20-16(21-22)15-5-9-19-10-6-15)18(7-3-2-4-8-18)23-11-13-24-14-12-23/h5-6,9-10H,2-4,7-8,11-14H2,1H3
• InChIKey: ZIEHNNOVIZMOSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-methyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl}morpholine
• IUPAC传统名: 4-{1-[2-methyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]cyclohexyl}morpholine
• 别名: 4-[1-(1-methyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)cyclohexyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4185781
• LogD (pH = 7.4): 2.292705
• Log P: 2.3301644
• 摩尔折射率: 115.3879 cm^3
• 极化性: 36.567993 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.32
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3