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

• ChemBase编号: 358189
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(nc(nn1c1cc(c(cc1)C)C)C1CC1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: Cc1ccc(cc1C)n1nc(nc1C(c1cccnc1)N1CCOCC1)C1CC1
• InChI: InChI=1S/C23H27N5O/c1-16-5-8-20(14-17(16)2)28-23(25-22(26-28)18-6-7-18)21(19-4-3-9-24-15-19)27-10-12-29-13-11-27/h3-5,8-9,14-15,18,21H,6-7,10-13H2,1-2H3
• InChIKey: XFMHDJLZTNMROU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-cyclopropyl-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl](pyridin-3-yl)methyl}morpholine
• IUPAC传统名: 4-{[5-cyclopropyl-2-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl](pyridin-3-yl)methyl}morpholine
• 别名: 4-[[3-cyclopropyl-1-(3,4-dimethylphenyl)-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): 3.987998
• LogD (pH = 7.4): 4.023632
• Log P: 4.0241036
• 摩尔折射率: 114.845 cm^3
• 极化性: 44.15738 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: 2.96
• LOG S: -2.26
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5