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

• ChemBase编号: 646781
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(c(nn(c1)CC)C)CN1C(C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCCC1C(=O)Nc1ccc(cc1)n1ccnc1C)C
• InChI: InChI=1S/C22H28N6O/c1-4-27-15-18(16(2)25-27)14-26-12-5-6-21(26)22(29)24-19-7-9-20(10-8-19)28-13-11-23-17(28)3/h7-11,13,15,21H,4-6,12,14H2,1-3H3,(H,24,29)
• InChIKey: GEBIAQIZUTULGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 14.551134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35431135
• LogD (pH = 7.4): 1.9207373
• Log P: 2.246949
• 摩尔折射率: 136.8815 cm^3
• 极化性: 43.983467 Å^3
• 极化表面积: 67.98 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: 6
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.72
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5