2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]acetamide

• ChemBase编号: 567817
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1(c(=O)n(nc1C)CC(=O)N[C@@H]1[C@H](CN(C1)C)OCC)Cc1ccccc1
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)Cn1nc(n(c1=O)Cc1ccccc1)C)C
• InChI: InChI=1S/C19H27N5O3/c1-4-27-17-12-22(3)11-16(17)20-18(25)13-24-19(26)23(14(2)21-24)10-15-8-6-5-7-9-15/h5-9,16-17H,4,10-13H2,1-3H3,(H,20,25)/t16-,17-/m0/s1
• InChIKey: XCXYUHGGFXCAHV-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]acetamide
• 别名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(3S*,4S*)-4-ethoxy-1-methyl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.394359
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4215773
• LogD (pH = 7.4): 0.2905215
• Log P: 0.78316975
• 摩尔折射率: 101.5577 cm^3
• 极化性: 39.331734 Å^3
• 极化表面积: 77.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.09
• LOG S: -2.3
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 7