N-(1-ethyl-1H-1,2,4-triazol-5-yl)-3-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}benzamide

• ChemBase编号: 594712
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(NC(=O)c2cc(CN3C(c4onc(c4)C)CCC3)ccc2)ncnn1CC
• Canonical SMILES: CCn1ncnc1NC(=O)c1cccc(c1)CN1CCCC1c1onc(c1)C
• InChI: InChI=1S/C20H24N6O2/c1-3-26-20(21-13-22-26)23-19(27)16-7-4-6-15(11-16)12-25-9-5-8-17(25)18-10-14(2)24-28-18/h4,6-7,10-11,13,17H,3,5,8-9,12H2,1-2H3,(H,21,22,23,27)
• InChIKey: BKQXAHJYHNVGSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-1H-1,2,4-triazol-5-yl)-3-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}benzamide
• IUPAC传统名: N-(2-ethyl-1,2,4-triazol-3-yl)-3-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}benzamide
• 别名: N-(1-ethyl-1H-1,2,4-triazol-5-yl)-3-{[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 11.684623
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42983755
• LogD (pH = 7.4): 2.0558815
• Log P: 2.39488
• 摩尔折射率: 120.1684 cm^3
• 极化性: 39.8278 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.77
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6