{[4-(butan-2-yloxy)-3-chlorophenyl]methyl}({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine

• ChemBase编号: 752004
• 分子式: C17H23ClN4O
• 平均质量: 334.84372
• 单一同位素质量: 334.15603906
• SMILES: n12c(nnc1CCC2)CNCc1cc(c(OC(CC)C)cc1)Cl
• Canonical SMILES: CCC(Oc1ccc(cc1Cl)CNCc1nnc2n1CCC2)C
• InChI: InChI=1S/C17H23ClN4O/c1-3-12(2)23-15-7-6-13(9-14(15)18)10-19-11-17-21-20-16-5-4-8-22(16)17/h6-7,9,12,19H,3-5,8,10-11H2,1-2H3
• InChIKey: VXVFJPPSTPCRIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(butan-2-yloxy)-3-chlorophenyl]methyl}({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine
• IUPAC传统名: {[3-chloro-4-(sec-butoxy)phenyl]methyl}({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine
• 别名: (4-sec-butoxy-3-chlorobenzyl)(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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1170238
• LogD (pH = 7.4): 2.4369946
• Log P: 2.566335
• 摩尔折射率: 93.6087 cm^3
• 极化性: 35.6317 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -1.9
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7