[(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine

• ChemBase编号: 686979
• 分子式: C18H25ClN4O2
• 平均质量: 364.8697
• 单一同位素质量: 364.16660374
• SMILES: n12c(nnc1CCC2)CNCc1c(cc(c(c1)OCC)OCCC)Cl
• Canonical SMILES: CCCOc1cc(Cl)c(cc1OCC)CNCc1nnc2n1CCC2
• InChI: InChI=1S/C18H25ClN4O2/c1-3-8-25-16-10-14(19)13(9-15(16)24-4-2)11-20-12-18-22-21-17-6-5-7-23(17)18/h9-10,20H,3-8,11-12H2,1-2H3
• InChIKey: QZNHPGFMHSDRPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine
• IUPAC传统名: [(2-chloro-5-ethoxy-4-propoxyphenyl)methyl]({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine
• 别名: (2-chloro-5-ethoxy-4-propoxybenzyl)(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4501411
• LogD (pH = 7.4): 2.3124888
• Log P: 2.3488967
• 摩尔折射率: 100.4017 cm^3
• 极化性: 38.14675 Å^3
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.23
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 9