2-{[1-(2-chlorophenyl)-3-cyclopentyl-1H-1,2,4-triazol-5-yl]methyl}morpholine

• ChemBase编号: 592831
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: n1(c(nc(n1)C1CCCC1)CC1OCCNC1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1n1nc(nc1CC1CNCCO1)C1CCCC1
• InChI: InChI=1S/C18H23ClN4O/c19-15-7-3-4-8-16(15)23-17(11-14-12-20-9-10-24-14)21-18(22-23)13-5-1-2-6-13/h3-4,7-8,13-14,20H,1-2,5-6,9-12H2
• InChIKey: HNABMSVFIGPHSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95121527
• LogD (pH = 7.4): 2.7026436
• Log P: 3.605906
• 摩尔折射率: 95.6433 cm^3
• 极化性: 37.418274 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.13
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 4