1-{5-[3-(cyclopropylmethyl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}ethan-1-one

• ChemBase编号: 845125
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c2cc(n[nH]2)C(=O)C)nc(nn1CCc1ccccc1)CC1CC1
• Canonical SMILES: CC(=O)c1n[nH]c(c1)c1nc(nn1CCc1ccccc1)CC1CC1
• InChI: InChI=1S/C19H21N5O/c1-13(25)16-12-17(22-21-16)19-20-18(11-15-7-8-15)23-24(19)10-9-14-5-3-2-4-6-14/h2-6,12,15H,7-11H2,1H3,(H,21,22)
• InChIKey: KVVXUVCTTZEZSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-(cyclopropylmethyl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}ethan-1-one
• IUPAC传统名: 1-{5-[5-(cyclopropylmethyl)-2-(2-phenylethyl)-1,2,4-triazol-3-yl]-1H-pyrazol-3-yl}ethanone
• 别名: 1-{5-[3-(cyclopropylmethyl)-1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}ethanone

理论计算性质

JChem

• Acid pKa: 8.607623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1842895
• LogD (pH = 7.4): 3.15927
• Log P: 3.1846373
• 摩尔折射率: 118.7991 cm^3
• 极化性: 36.756527 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 2.34
• LOG S: -3.64
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7