({5-[3-cyclopropyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]furan-2-yl}methyl)dimethylamine

• ChemBase编号: 532179
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1(c(nc(n1)C1CC1)c1oc(cc1)CN(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1c1ccc(o1)CN(C)C)C1CC1
• InChI: InChI=1S/C19H22N4O2/c1-22(2)12-14-10-11-17(25-14)19-20-18(13-8-9-13)21-23(19)15-6-4-5-7-16(15)24-3/h4-7,10-11,13H,8-9,12H2,1-3H3
• InChIKey: NAMIGUFHAGIIGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[3-cyclopropyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]furan-2-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[5-cyclopropyl-2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]furan-2-yl}methyl)dimethylamine
• 别名: ({5-[3-cyclopropyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-2-furyl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43490976
• LogD (pH = 7.4): 2.2221224
• Log P: 3.2703922
• 摩尔折射率: 107.9933 cm^3
• 极化性: 37.95989 Å^3
• 极化表面积: 56.32 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: 5
• 质子供体: 0
• Log P: 3.79
• LOG S: -3.9
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6