({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine

• ChemBase编号: 503768
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n12c(nnc1CCC2)CNCc1cc(c(cc1)OCC=C(C)C)OC
• Canonical SMILES: COc1cc(CNCc2nnc3n2CCC3)ccc1OCC=C(C)C
• InChI: InChI=1S/C19H26N4O2/c1-14(2)8-10-25-16-7-6-15(11-17(16)24-3)12-20-13-19-22-21-18-5-4-9-23(18)19/h6-8,11,20H,4-5,9-10,12-13H2,1-3H3
• InChIKey: XEYIVFNXOQOIOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine
• IUPAC传统名: ({3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}methyl)({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine
• 别名: (6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl){3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]benzyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41145462
• LogD (pH = 7.4): 1.7381057
• Log P: 1.8699598
• 摩尔折射率: 100.6939 cm^3
• 极化性: 37.85892 Å^3
• 极化表面积: 61.2 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: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.49
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 8