4-[4-(3-cyclopropyl-1-propyl-1H-1,2,4-triazol-5-yl)phenyl]morpholine

• ChemBase编号: 332231
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1c(nn(c1c1ccc(N2CCOCC2)cc1)CCC)C1CC1
• Canonical SMILES: CCCn1nc(nc1c1ccc(cc1)N1CCOCC1)C1CC1
• InChI: InChI=1S/C18H24N4O/c1-2-9-22-18(19-17(20-22)14-3-4-14)15-5-7-16(8-6-15)21-10-12-23-13-11-21/h5-8,14H,2-4,9-13H2,1H3
• InChIKey: LYGPGZXIAIIQQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-cyclopropyl-1-propyl-1H-1,2,4-triazol-5-yl)phenyl]morpholine
• IUPAC传统名: 4-[4-(5-cyclopropyl-2-propyl-1,2,4-triazol-3-yl)phenyl]morpholine
• 别名: 4-[4-(3-cyclopropyl-1-propyl-1H-1,2,4-triazol-5-yl)phenyl]morpholine

理论计算性质

JChem

• Log P: 3.7045019
• 摩尔折射率: 114.0364 cm^3
• 极化性: 35.14362 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7044256
• LogD (pH = 7.4): 3.704501

Provided by Chembridge

• Log P: 2.32
• LOG S: -3.46
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0