1-methyl-4-(2-{1-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl}ethyl)-1,4-diazepane

• ChemBase编号: 557841
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: n1(c(ncn1)CCN1CCN(CCC1)C)Cc1cc(ccc1)C
• Canonical SMILES: CN1CCCN(CC1)CCc1ncnn1Cc1cccc(c1)C
• InChI: InChI=1S/C18H27N5/c1-16-5-3-6-17(13-16)14-23-18(19-15-20-23)7-10-22-9-4-8-21(2)11-12-22/h3,5-6,13,15H,4,7-12,14H2,1-2H3
• InChIKey: AXDDKOCAPKNKDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(2-{1-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl}ethyl)-1,4-diazepane
• IUPAC传统名: 1-methyl-4-(2-{2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl}ethyl)-1,4-diazepane
• 别名: 1-methyl-4-{2-[1-(3-methylbenzyl)-1H-1,2,4-triazol-5-yl]ethyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3083032
• LogD (pH = 7.4): 0.23804384
• Log P: 2.111136
• 摩尔折射率: 107.2739 cm^3
• 极化性: 36.35865 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.11
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5