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

• ChemBase编号: 607255
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)N(Cc1n(ccn1)C)C(C)C
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)N(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C19H24N6O2/c1-14(2)25(13-18-20-9-10-23(18)3)19(26)17-12-24(22-21-17)11-15-5-7-16(27-4)8-6-15/h5-10,12,14H,11,13H2,1-4H3
• InChIKey: IDBYVEHZQRAUIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-[(4-methoxyphenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-isopropyl-1-(4-methoxybenzyl)-N-[(1-methyl-1H-imidazol-2-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): 1.3986748
• LogD (pH = 7.4): 1.9294536
• Log P: 1.9471033
• 摩尔折射率: 113.8525 cm^3
• 极化性: 38.530193 Å^3
• 极化表面积: 78.07 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: 7
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.86
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 5