1-[(2-methoxynaphthalen-1-yl)methyl]-3-(5-methyl-4H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 554853
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1([nH]c(nn1)C)NC(=O)NCc1c2c(ccc1OC)cccc2
• Canonical SMILES: COc1ccc2c(c1CNC(=O)Nc1nnc([nH]1)C)cccc2
• InChI: InChI=1S/C16H17N5O2/c1-10-18-15(21-20-10)19-16(22)17-9-13-12-6-4-3-5-11(12)7-8-14(13)23-2/h3-8H,9H2,1-2H3,(H3,17,18,19,20,21,22)
• InChIKey: NCVWBQDWZOBBQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxynaphthalen-1-yl)methyl]-3-(5-methyl-4H-1,2,4-triazol-3-yl)urea
• IUPAC传统名: 1-[(2-methoxynaphthalen-1-yl)methyl]-3-(5-methyl-4H-1,2,4-triazol-3-yl)urea
• 别名: N-[(2-methoxy-1-naphthyl)methyl]-N'-(5-methyl-4H-1,2,4-triazol-3-yl)urea

理论计算性质

Provided by Chembridge

• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 3
• Log P: 2.5
• LOG S: -3.61

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.801309
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3851472
• LogD (pH = 7.4): 1.3706464
• Log P: 1.3857584
• 摩尔折射率: 89.1054 cm^3
• 极化性: 33.65566 Å^3
• 极化表面积: 91.93 Å^2