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

• ChemBase编号: 463608
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C21H26N6O/c28-21(20-16-27(25-24-20)14-17-8-3-1-4-9-17)23-19(15-26-13-7-12-22-26)18-10-5-2-6-11-18/h2,5-7,10-13,16-17,19H,1,3-4,8-9,14-15H2,(H,23,28)
• InChIKey: UETYGDLBEAIPRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.797265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6083698
• LogD (pH = 7.4): 3.608484
• Log P: 3.6085012
• 摩尔折射率: 129.9417 cm^3
• 极化性: 40.864765 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: 3.39
• LOG S: -5.35
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7