1-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 780551
• 分子式: C18H21ClN4OS
• 平均质量: 376.90354
• 单一同位素质量: 376.11245999
• SMILES: n1(nc(nc1CCc1c(ncs1)C)CCOC)Cc1cc(Cl)ccc1
• Canonical SMILES: COCCc1nn(c(n1)CCc1scnc1C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C18H21ClN4OS/c1-13-16(25-12-20-13)6-7-18-21-17(8-9-24-2)22-23(18)11-14-4-3-5-15(19)10-14/h3-5,10,12H,6-9,11H2,1-2H3
• InChIKey: SDPFOAYRVPXOCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,2,4-triazole
• 别名: 1-(3-chlorobenzyl)-3-(2-methoxyethyl)-5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7972274
• LogD (pH = 7.4): 3.799365
• Log P: 3.7993925
• 摩尔折射率: 112.8317 cm^3
• 极化性: 38.295696 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.42
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 8