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

• ChemBase编号: 381405
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C22H24N6O/c1-15-19(16(2)24-23-15)11-12-27(3)22(29)21-14-28(26-25-21)13-18-9-6-8-17-7-4-5-10-20(17)18/h4-10,14H,11-13H2,1-3H3,(H,23,24)
• InChIKey: RWAFZJPXRCCNTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.186694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0628796
• LogD (pH = 7.4): 3.0662296
• Log P: 3.0662725
• 摩尔折射率: 125.6772 cm^3
• 极化性: 43.407776 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 1.74
• LOG S: -4.81
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6