(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 473252
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: c1([C@@H]2[C@@H](C(=O)NCCc3[nH]c(=O)[nH]n3)CN(C2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)NCCc1n[nH]c(=O)[nH]1)C)C
• InChI: InChI=1S/C16H25N7O2/c1-4-12-18-9(2)14(19-12)10-7-23(3)8-11(10)15(24)17-6-5-13-20-16(25)22-21-13/h10-11H,4-8H2,1-3H3,(H,17,24)(H,18,19)(H2,20,21,22,25)/t10-,11-/m0/s1
• InChIKey: RQZQMPIFPXWTAX-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: (3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methyl-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]pyrrolidine-3-carboxamide
• 别名: (3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.415924
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -5.0733833
• LogD (pH = 7.4): -2.7003343
• Log P: -1.843082
• 摩尔折射率: 92.753 cm^3
• 极化性: 35.341026 Å^3
• 极化表面积: 114.51 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: 5
• 质子供体: 4
• Log P: -2.4
• LOG S: -0.99
• 极化表面积: 122.56 Å^2
• 可自由旋转的化学键: 6