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

• ChemBase编号: 783306
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1nnn(c1)Cc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)N(Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C19H24N6O2/c1-13-17(14(2)24(4)21-13)11-23(3)19(26)18-12-25(22-20-18)10-15-6-8-16(27-5)9-7-15/h6-9,12H,10-11H2,1-5H3
• InChIKey: SYJMKAUFIWNMDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-N-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-N-methyl-N-[(trimethylpyrazol-4-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-methoxybenzyl)-N-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-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): 1.7520674
• LogD (pH = 7.4): 1.7541132
• Log P: 1.7541393
• 摩尔折射率: 126.1512 cm^3
• 极化性: 38.36775 Å^3
• 极化表面积: 78.07 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: 0.17
• LOG S: -3.34
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 6