4-(1-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-1H-imidazol-2-yl)-N,N-dimethylaniline

• ChemBase编号: 774230
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(n(cnn1)CCCOC)Cn1c(ncc1)c1ccc(N(C)C)cc1
• Canonical SMILES: COCCCn1cnnc1Cn1ccnc1c1ccc(cc1)N(C)C
• InChI: InChI=1S/C18H24N6O/c1-22(2)16-7-5-15(6-8-16)18-19-9-11-23(18)13-17-21-20-14-24(17)10-4-12-25-3/h5-9,11,14H,4,10,12-13H2,1-3H3
• InChIKey: WMDSRKNSJBPCGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-1H-imidazol-2-yl)-N,N-dimethylaniline
• IUPAC传统名: 4-(1-{[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl}imidazol-2-yl)-N,N-dimethylaniline
• 别名: 4-(1-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-1H-imidazol-2-yl)-N,N-dimethylaniline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5080904
• LogD (pH = 7.4): 1.140515
• Log P: 1.1666441
• 摩尔折射率: 111.3559 cm^3
• 极化性: 37.490543 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.93
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 8