4-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-1-phenyl-1H-1,2,3-triazole

• ChemBase编号: 471733
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(C2N(Cc3nnn(c3)c3ccccc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1nnn(c1)c1ccccc1)C
• InChI: InChI=1S/C18H21N5O/c1-13-18(14(2)24-20-13)17-9-6-10-22(17)11-15-12-23(21-19-15)16-7-4-3-5-8-16/h3-5,7-8,12,17H,6,9-11H2,1-2H3
• InChIKey: HOELIBMULGCQKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-1-phenyl-1H-1,2,3-triazole
• IUPAC传统名: 4-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-1-phenyl-1,2,3-triazole
• 别名: 4-{[2-(3,5-dimethyl-4-isoxazolyl)-1-pyrrolidinyl]methyl}-1-phenyl-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2287855
• LogD (pH = 7.4): 2.480647
• Log P: 2.5865717
• 摩尔折射率: 93.8042 cm^3
• 极化性: 35.62594 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.25
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4