methyl({[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]methyl}){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 854258
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nc2c(n1C)cccc2)c1oc(cc1)CN(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1ccc(o1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H24N6O/c1-14(2)26-13-21-23-19(26)12-24(3)11-15-9-10-18(27-15)20-22-16-7-5-6-8-17(16)25(20)4/h5-10,13-14H,11-12H2,1-4H3
• InChIKey: HSSUSCCSSGWDLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(1-methyl-1H-1,3-benzodiazol-2-yl)furan-2-yl]methyl}){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl){[5-(1-methyl-1,3-benzodiazol-2-yl)furan-2-yl]methyl}amine
• 别名: 1-(4-isopropyl-4H-1,2,4-triazol-3-yl)-N-methyl-N-{[5-(1-methyl-1H-benzimidazol-2-yl)-2-furyl]methyl}methanamine

理论计算性质

Provided by Chembridge

• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.24

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4665205
• LogD (pH = 7.4): 2.1254823
• Log P: 2.1453717
• 摩尔折射率: 116.9526 cm^3
• 极化性: 41.58174 Å^3
• 极化表面积: 64.91 Å^2