1-[(2-methoxy-5-{[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methyl}phenyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 365544
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(noc(c1)C)C1N(Cc2cc(Cn3ncnc3)c(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCCC1c1noc(c1)C
• InChI: InChI=1S/C19H23N5O2/c1-14-8-17(22-26-14)18-4-3-7-23(18)10-15-5-6-19(25-2)16(9-15)11-24-13-20-12-21-24/h5-6,8-9,12-13,18H,3-4,7,10-11H2,1-2H3
• InChIKey: YYLJSNSOZJTRDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5245825
• LogD (pH = 7.4): 2.0045624
• Log P: 2.2105904
• 摩尔折射率: 111.7224 cm^3
• 极化性: 37.47574 Å^3
• 极化表面积: 69.21 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: 6
• 质子供体: 0
• Log P: 0.76
• LOG S: -1.42
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 6