N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 581919
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(n(cnn1)C1CCCC1)C(NC(=O)c1c(n[nH]c1)c1ccccc1)C
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)NC(c1nncn1C1CCCC1)C
• InChI: InChI=1S/C19H22N6O/c1-13(18-24-21-12-25(18)15-9-5-6-10-15)22-19(26)16-11-20-23-17(16)14-7-3-2-4-8-14/h2-4,7-8,11-13,15H,5-6,9-10H2,1H3,(H,20,23)(H,22,26)
• InChIKey: LPFYYUNYIQCKHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.890993
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2505322
• LogD (pH = 7.4): 2.2492907
• Log P: 2.2506819
• 摩尔折射率: 101.3991 cm^3
• 极化性: 38.530613 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.33
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5