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

• ChemBase编号: 630301
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(n(nc(n1)C)CCc1ccccc1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: Cc1nc(n(n1)CCc1ccccc1)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C21H25N5O/c1-17-23-21(26(24-17)11-9-18-6-3-2-4-7-18)20(19-8-5-10-22-16-19)25-12-14-27-15-13-25/h2-8,10,16,20H,9,11-15H2,1H3
• InChIKey: DTFHFNQDSUPDHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6258924
• LogD (pH = 7.4): 2.6574419
• Log P: 2.6578574
• 摩尔折射率: 117.2727 cm^3
• 极化性: 40.522087 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -1.23
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6