(2S)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 512406
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: N1(C(=O)Cn2nccc2C)[C@H](C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)Cn1nccc1C)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C21H24N6O2/c1-15-9-10-23-27(15)14-20(28)26-12-3-4-19(26)21(29)24-17-5-7-18(8-6-17)25-13-11-22-16(25)2/h5-11,13,19H,3-4,12,14H2,1-2H3,(H,24,29)/t19-/m0/s1
• InChIKey: HHTQZEJYNDIKNX-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[4-(2-methylimidazol-1-yl)phenyl]-1-[2-(5-methylpyrazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-[(5-methyl-1H-pyrazol-1-yl)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.513656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18282078
• LogD (pH = 7.4): 1.001109
• Log P: 1.1353282
• 摩尔折射率: 131.8486 cm^3
• 极化性: 41.913616 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.21
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5