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

• ChemBase编号: 367226
• 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)NC(Cn1nc(cc1C)C)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H24N6O/c1-15-11-17(3)28(25-15)12-16(2)23-22(29)21-14-27(26-24-21)13-19-9-6-8-18-7-4-5-10-20(18)19/h4-11,14,16H,12-13H2,1-3H3,(H,23,29)
• InChIKey: ZVNTUEIZGJMEFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.816426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1684716
• LogD (pH = 7.4): 3.171382
• Log P: 3.171434
• 摩尔折射率: 135.1367 cm^3
• 极化性: 43.409157 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 2.88
• LOG S: -5.87
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6