2-[1-(cyclohexylmethyl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-5-yl]morpholine

• ChemBase编号: 692845
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n1c(nn(c1C1OCCNC1)CC1CCCCC1)C1(CC1)c1ccccc1
• Canonical SMILES: C1CCC(CC1)Cn1nc(nc1C1CNCCO1)C1(CC1)c1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-3-7-17(8-4-1)16-26-20(19-15-23-13-14-27-19)24-21(25-26)22(11-12-22)18-9-5-2-6-10-18/h2,5-6,9-10,17,19,23H,1,3-4,7-8,11-16H2
• InChIKey: ZCUMJMWTNMUJMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0537047
• LogD (pH = 7.4): 3.7536447
• Log P: 4.234123
• 摩尔折射率: 128.3893 cm^3
• 极化性: 41.495243 Å^3
• 极化表面积: 51.97 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: 1
• Log P: 3.13
• LOG S: -3.54
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 5