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

• ChemBase编号: 747598
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(nonc1C)C1N(Cc2cc(C(=O)Nc3ncn(n3)CC)ccc2)CCC1
• Canonical SMILES: CCn1cnc(n1)NC(=O)c1cccc(c1)CN1CCCC1c1nonc1C
• InChI: InChI=1S/C19H23N7O2/c1-3-26-12-20-19(22-26)21-18(27)15-7-4-6-14(10-15)11-25-9-5-8-16(25)17-13(2)23-28-24-17/h4,6-7,10,12,16H,3,5,8-9,11H2,1-2H3,(H,21,22,27)
• InChIKey: IKSQLDSEBHAGEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.903284
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.78028166
• LogD (pH = 7.4): 1.8610113
• Log P: 1.927376
• 摩尔折射率: 119.2451 cm^3
• 极化性: 38.98469 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: 2.1
• LOG S: -3.77
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 6