N-[1-(1-cyclopropylethyl)-1H-pyrazol-5-yl]-2-(4-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 696955
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(c(NC(=O)Cn2cc(nc2)c2ccccc2)ccn1)C(C1CC1)C
• Canonical SMILES: O=C(Nc1ccnn1C(C1CC1)C)Cn1cnc(c1)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-14(15-7-8-15)24-18(9-10-21-24)22-19(25)12-23-11-17(20-13-23)16-5-3-2-4-6-16/h2-6,9-11,13-15H,7-8,12H2,1H3,(H,22,25)
• InChIKey: JORXAKIQVUJEGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-1H-pyrazol-5-yl]-2-(4-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-(4-phenylimidazol-1-yl)acetamide
• 别名: N-[1-(1-cyclopropylethyl)-1H-pyrazol-5-yl]-2-(4-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.066703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3908584
• LogD (pH = 7.4): 2.7306037
• Log P: 2.738116
• 摩尔折射率: 107.5531 cm^3
• 极化性: 37.776917 Å^3
• 极化表面积: 64.74 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: 2.66
• LOG S: -3.92
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6