N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(diphenylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 573284
• 分子式: C23H24N6O
• 平均质量: 400.47626
• 单一同位素质量: 400.20115942
• SMILES: n1(nnc(c1)C(=O)NC(c1c([nH]nc1C)C)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C(c1ccccc1)c1ccccc1)NC(c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C23H24N6O/c1-15(21-16(2)25-26-17(21)3)24-23(30)20-14-29(28-27-20)22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-15,22H,1-3H3,(H,24,30)(H,25,26)
• InChIKey: TZSKLWRNYKQJCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(diphenylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(diphenylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1-(diphenylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.785403
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7625566
• LogD (pH = 7.4): 3.7652378
• Log P: 3.7652736
• 摩尔折射率: 128.2769 cm^3
• 极化性: 43.648685 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 2.65
• LOG S: -6.25
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6