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

• ChemBase编号: 336620
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(nc(no1)C)C1N(Cc2ccc(C(=O)Nc3nnn(c3)CC)cc2)CCC1
• Canonical SMILES: CCn1nnc(c1)NC(=O)c1ccc(cc1)CN1CCCC1c1onc(n1)C
• InChI: InChI=1S/C19H23N7O2/c1-3-26-12-17(22-24-26)21-18(27)15-8-6-14(7-9-15)11-25-10-4-5-16(25)19-20-13(2)23-28-19/h6-9,12,16H,3-5,10-11H2,1-2H3,(H,21,27)
• InChIKey: UVMJLIZYBOTURV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.975175
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1079704
• LogD (pH = 7.4): 2.4272096
• Log P: 2.5548985
• 摩尔折射率: 118.9231 cm^3
• 极化性: 38.98557 Å^3
• 极化表面积: 101.97 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: 7
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.63
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 6