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

• ChemBase编号: 738134
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(n(nc(n1)C)Cc1ccccc1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: Cc1nc(n(n1)Cc1ccccc1)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C20H23N5O/c1-16-22-20(25(23-16)15-17-6-3-2-4-7-17)19(18-8-5-9-21-14-18)24-10-12-26-13-11-24/h2-9,14,19H,10-13,15H2,1H3
• InChIKey: ORQITZMWJMSGMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-benzyl-3-methyl-1H-1,2,4-triazol-5-yl)(pyridin-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(2-benzyl-5-methyl-1,2,4-triazol-3-yl)(pyridin-3-yl)methyl]morpholine
• 别名: 4-[(1-benzyl-3-methyl-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): 2.3532975
• LogD (pH = 7.4): 2.3831651
• Log P: 2.3835578
• 摩尔折射率: 112.5177 cm^3
• 极化性: 38.75574 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 1.98
• LOG S: -1.13
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5