1-{[1-(5-chloro-2-methoxyphenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-3,3-dimethylurea

• ChemBase编号: 675037
• 分子式: C16H22ClN5O2
• 平均质量: 351.83118
• 单一同位素质量: 351.14620265
• SMILES: n1(nc(nc1CNC(=O)N(C)C)C(C)C)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1n1nc(nc1CNC(=O)N(C)C)C(C)C)Cl
• InChI: InChI=1S/C16H22ClN5O2/c1-10(2)15-19-14(9-18-16(23)21(3)4)22(20-15)12-8-11(17)6-7-13(12)24-5/h6-8,10H,9H2,1-5H3,(H,18,23)
• InChIKey: COILLELAHZTXPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(5-chloro-2-methoxyphenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-3,3-dimethylurea
• IUPAC传统名: 1-{[2-(5-chloro-2-methoxyphenyl)-5-isopropyl-1,2,4-triazol-3-yl]methyl}-3,3-dimethylurea
• 别名: N'-{[1-(5-chloro-2-methoxyphenyl)-3-isopropyl-1H-1,2,4-triazol-5-yl]methyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.057126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7669952
• LogD (pH = 7.4): 2.767006
• Log P: 2.7670062
• 摩尔折射率: 94.4019 cm^3
• 极化性: 36.09198 Å^3
• 极化表面积: 72.28 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: 2.65
• LOG S: -4.03
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5