5-(1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 314995
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)c2ccc(Cn3nc(cc3C)C)cc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1C(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H24N6O/c1-13-11-14(2)26(24-13)12-16-6-8-17(9-7-16)20(27)25-10-4-5-18(25)19-21-15(3)22-23-19/h6-9,11,18H,4-5,10,12H2,1-3H3,(H,21,22,23)
• InChIKey: VUKOWGUQEOQZSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 3-(1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}pyrrolidin-2-yl)-5-methyl-2H-1,2,4-triazole
• 别名: 5-(1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.335443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2628148
• LogD (pH = 7.4): 2.2199523
• Log P: 2.2662482
• 摩尔折射率: 116.8988 cm^3
• 极化性: 38.772026 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.36
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4