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

• ChemBase编号: 387043
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCCc1c([nH]nc1C)C
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H22N6O/c1-13-16(14(2)21-20-13)8-10-19-18(25)17-12-24(23-22-17)11-9-15-6-4-3-5-7-15/h3-7,12H,8-11H2,1-2H3,(H,19,25)(H,20,21)
• InChIKey: OMPOLVYKCATKPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7274885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1383872
• LogD (pH = 7.4): 2.1417198
• Log P: 2.1417809
• 摩尔折射率: 109.0853 cm^3
• 极化性: 35.841496 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.93
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7