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

• ChemBase编号: 397352
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: n1(nnc(c1)C(=O)NCCc1cn(nc1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Cn1ncc(c1)CCNC(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H22N6O/c1-27-15-17(14-24-27)12-13-23-22(29)20-16-28(26-25-20)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,14-16,21H,12-13H2,1H3,(H,23,29)
• InChIKey: LNDNLFXFIGLKCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(diphenylmethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(diphenylmethyl)-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.701747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.430002
• LogD (pH = 7.4): 3.430084
• Log P: 3.4301045
• 摩尔折射率: 134.0879 cm^3
• 极化性: 41.887833 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 1.82
• LOG S: -6.27
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7