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

• ChemBase编号: 490101
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(nc(n(n1)CC)CN1CCN(CCC1)C)c1oc(cc1)C
• Canonical SMILES: CCn1nc(nc1CN1CCCN(CC1)C)c1ccc(o1)C
• InChI: InChI=1S/C16H25N5O/c1-4-21-15(12-20-9-5-8-19(3)10-11-20)17-16(18-21)14-7-6-13(2)22-14/h6-7H,4-5,8-12H2,1-3H3
• InChIKey: IQZKQYYJYCBZSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5652493
• LogD (pH = 7.4): 0.1578108
• Log P: 1.5891649
• 摩尔折射率: 110.621 cm^3
• 极化性: 33.98928 Å^3
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -2.03
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 4