1-[(4-methoxyphenyl)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 367075
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C17H19N5O2S/c1-12-18-14(11-25-12)9-21(2)17(23)16-10-22(20-19-16)8-13-4-6-15(24-3)7-5-13/h4-7,10-11H,8-9H2,1-3H3
• InChIKey: QFQIJTGEYVTESS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-methoxybenzyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8576951
• LogD (pH = 7.4): 1.8586648
• Log P: 1.8586771
• 摩尔折射率: 106.6335 cm^3
• 极化性: 35.8402 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.27
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6