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

• ChemBase编号: 826021
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: [C@H]1([C@@H](c2c(nc([nH]2)CC)C)CN(C1)C)C(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)N(CCc1c[nH]nc1)C)C)C
• InChI: InChI=1S/C18H28N6O/c1-5-16-21-12(2)17(22-16)14-10-23(3)11-15(14)18(25)24(4)7-6-13-8-19-20-9-13/h8-9,14-15H,5-7,10-11H2,1-4H3,(H,19,20)(H,21,22)/t14-,15-/m0/s1
• InChIKey: ATBRYWQMEPMOOL-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.143145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9727607
• LogD (pH = 7.4): -1.6017061
• Log P: 0.07327465
• 摩尔折射率: 99.3988 cm^3
• 极化性: 37.49786 Å^3
• 极化表面积: 80.91 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: 4
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.72
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6