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

• ChemBase编号: 458356
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(C2N(Cc3ccc(n4ncnc4)cc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1ccc(cc1)n1ncnc1)C
• InChI: InChI=1S/C18H21N5O/c1-13-18(14(2)24-21-13)17-4-3-9-22(17)10-15-5-7-16(8-6-15)23-12-19-11-20-23/h5-8,11-12,17H,3-4,9-10H2,1-2H3
• InChIKey: QYKPSPWXFIYYMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.79491305
• LogD (pH = 7.4): 0.92278636
• Log P: 2.199456
• 摩尔折射率: 95.1435 cm^3
• 极化性: 35.619568 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: 2.34
• LOG S: -2.55
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4