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

• ChemBase编号: 595202
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1([C@@H]2[C@@H](C(=O)Nc3cc(n4nccc4)ccc3)CN(C2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)Nc1cccc(c1)n1cccn1)C)C
• InChI: InChI=1S/C21H26N6O/c1-4-19-23-14(2)20(25-19)17-12-26(3)13-18(17)21(28)24-15-7-5-8-16(11-15)27-10-6-9-22-27/h5-11,17-18H,4,12-13H2,1-3H3,(H,23,25)(H,24,28)/t17-,18-/m0/s1
• InChIKey: GRWDLCCEPCTCFK-ROUUACIJSA-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-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-3-carboxamide
• IUPAC传统名: (3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methyl-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-3-carboxamide
• 别名: (3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-3-carboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 0.65
• LOG S: -2.51
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): -2.3302627
• LogD (pH = 7.4): 0.08057616
• Log P: 1.6356672
• 摩尔折射率: 111.3672 cm^3
• 极化性: 42.227173 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.680108
• 质子受体: 4
• 质子供体: 2