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

• ChemBase编号: 662175
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c1(nn(c(n1)CC1OCCNC1)C1CCCCC1)c1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)c1nn(c(n1)CC1CNCCO1)C1CCCCC1
• InChI: InChI=1S/C17H25N5OS/c1-12-19-15(11-24-12)17-20-16(9-14-10-18-7-8-23-14)22(21-17)13-5-3-2-4-6-13/h11,13-14,18H,2-10H2,1H3
• InChIKey: CFCPPPITCFNEKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10459504
• LogD (pH = 7.4): 1.6465176
• Log P: 2.5535994
• 摩尔折射率: 115.857 cm^3
• 极化性: 36.957733 Å^3
• 极化表面积: 64.86 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.15
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4