1-(diphenylmethyl)-N-methyl-N-(pyrazin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 857792
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1)Cc1cnccn1
• InChI: InChI=1S/C22H20N6O/c1-27(15-19-14-23-12-13-24-19)22(29)20-16-28(26-25-20)21(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-14,16,21H,15H2,1H3
• InChIKey: FYJQUNBFTSJGED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-N-methyl-N-(pyrazin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(diphenylmethyl)-N-methyl-N-(pyrazin-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(diphenylmethyl)-N-methyl-N-(2-pyrazinylmethyl)-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): 2.5833833
• LogD (pH = 7.4): 2.5833862
• Log P: 2.5833862
• 摩尔折射率: 120.4902 cm^3
• 极化性: 41.524517 Å^3
• 极化表面积: 76.8 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: 0.61
• LOG S: -2.52
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6