N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 576032
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N(Cc1cc(n[nH]1)c1ccccc1)C)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N(Cc1[nH]nc(c1)c1ccccc1)C
• InChI: InChI=1S/C20H25N5O/c1-14(2)19-21-10-11-25(19)15(3)20(26)24(4)13-17-12-18(23-22-17)16-8-6-5-7-9-16/h5-12,14-15H,13H2,1-4H3,(H,22,23)
• InChIKey: GZOAZTSAAHYFOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-methyl-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.114773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1631138
• LogD (pH = 7.4): 2.9813178
• Log P: 3.1139297
• 摩尔折射率: 102.6874 cm^3
• 极化性: 40.362175 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.6
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 6