2-[1-(2,3-dihydro-1H-inden-2-yl)-5-[(2S)-1-propanoylpyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 719164
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(n(nc(n1)CC(=O)N)C1Cc2c(C1)cccc2)[C@H]1N(C(=O)CC)CCC1
• Canonical SMILES: CCC(=O)N1CCC[C@H]1c1nc(nn1C1Cc2c(C1)cccc2)CC(=O)N
• InChI: InChI=1S/C20H25N5O2/c1-2-19(27)24-9-5-8-16(24)20-22-18(12-17(21)26)23-25(20)15-10-13-6-3-4-7-14(13)11-15/h3-4,6-7,15-16H,2,5,8-12H2,1H3,(H2,21,26)/t16-/m0/s1
• InChIKey: HMPVPELBJLVADR-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-5-[(2S)-1-propanoylpyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-5-[(2S)-1-propanoylpyrrolidin-2-yl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(2,3-dihydro-1H-inden-2-yl)-5-[(2S)-1-propionylpyrrolidin-2-yl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.7322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9286293
• LogD (pH = 7.4): 1.9286387
• Log P: 1.9286388
• 摩尔折射率: 113.3277 cm^3
• 极化性: 38.68452 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.48
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 5