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

• ChemBase编号: 440520
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)N(C(C2CC2)C2CC2)C)nnn(c1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)N(C(C1CC1)C1CC1)C
• InChI: InChI=1S/C19H24N4O2/c1-22(18(14-5-6-14)15-7-8-15)19(24)17-12-23(21-20-17)11-13-3-9-16(25-2)10-4-13/h3-4,9-10,12,14-15,18H,5-8,11H2,1-2H3
• InChIKey: WXMTUCFXLFTIDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.891796
• LogD (pH = 7.4): 2.8917964
• Log P: 2.8917964
• 摩尔折射率: 106.4482 cm^3
• 极化性: 36.25893 Å^3
• 极化表面积: 60.25 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: 1.8
• LOG S: -3.76
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6