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

• ChemBase编号: 862767
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)N(CCN(C)C)C
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)N(CCN(C)C)C
• InChI: InChI=1S/C16H23N5O2/c1-19(2)9-10-20(3)16(22)15-12-21(18-17-15)11-13-5-7-14(23-4)8-6-13/h5-8,12H,9-11H2,1-4H3
• InChIKey: GDCHMYVZSHPHSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-1-(4-methoxybenzyl)-N-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): -1.5651432
• LogD (pH = 7.4): 0.19017321
• Log P: 1.2895192
• 摩尔折射率: 100.9131 cm^3
• 极化性: 33.720356 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.32
• LOG S: -2.55
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7