4-{[1-(2,3-dihydro-1H-inden-2-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}morpholine

• ChemBase编号: 712959
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(n(nc(n1)Cn1ncnc1)C1Cc2c(C1)cccc2)CN1CCOCC1
• Canonical SMILES: O1CCN(CC1)Cc1nc(nn1C1Cc2c(C1)cccc2)Cn1cncn1
• InChI: InChI=1S/C19H23N7O/c1-2-4-16-10-17(9-15(16)3-1)26-19(12-24-5-7-27-8-6-24)22-18(23-26)11-25-14-20-13-21-25/h1-4,13-14,17H,5-12H2
• InChIKey: IZXWQPCSEJIHRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2,3-dihydro-1H-inden-2-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}morpholine
• IUPAC传统名: 4-{[2-(2,3-dihydro-1H-inden-2-yl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl}morpholine
• 别名: 4-{[1-(2,3-dihydro-1H-inden-2-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2990311
• LogD (pH = 7.4): 1.3539889
• Log P: 1.3547362
• 摩尔折射率: 125.6279 cm^3
• 极化性: 38.399395 Å^3
• 极化表面积: 73.89 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: 6
• 质子供体: 0
• Log P: 0.95
• LOG S: -1.67
• 极化表面积: 73.89 Å^2
• 可自由旋转的化学键: 5