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

• ChemBase编号: 319329
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1([C@@H]2[C@@H](C(=O)NCCn3nccc3)CN(C2)C)c(nc([nH]1)CC)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)NCCn1cccn1)C)C
• InChI: InChI=1S/C17H26N6O/c1-4-15-20-12(2)16(21-15)13-10-22(3)11-14(13)17(24)18-7-9-23-8-5-6-19-23/h5-6,8,13-14H,4,7,9-11H2,1-3H3,(H,18,24)(H,20,21)/t13-,14-/m0/s1
• InChIKey: MQCYXWBVOUEMHK-KBPBESRZSA-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-(1H-pyrazol-1-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: (3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-1-methyl-N-[2-(pyrazol-1-yl)ethyl]pyrrolidine-3-carboxamide
• 别名: (3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-1-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.614609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.235542
• LogD (pH = 7.4): -1.8531759
• Log P: -0.2381388
• 摩尔折射率: 104.4395 cm^3
• 极化性: 35.660458 Å^3
• 极化表面积: 78.84 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: -0.69
• LOG S: -2.33
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6