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

• ChemBase编号: 535227
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(nc(nn1c1cc(c(cc1)C)C)C1CC1)C(N1CCOCC1)CC
• Canonical SMILES: CCC(c1nc(nn1c1ccc(c(c1)C)C)C1CC1)N1CCOCC1
• InChI: InChI=1S/C20H28N4O/c1-4-18(23-9-11-25-12-10-23)20-21-19(16-6-7-16)22-24(20)17-8-5-14(2)15(3)13-17/h5,8,13,16,18H,4,6-7,9-12H2,1-3H3
• InChIKey: LZTSPFCTFSPOEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.13222
• LogD (pH = 7.4): 4.370946
• Log P: 4.375023
• 摩尔折射率: 101.6619 cm^3
• 极化性: 39.14977 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.94
• LOG S: -4.04
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5