N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 701061
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c2c(n[nH]1)CCC2)CN(C(=O)Cn1c(ncc1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1[nH]nc2c1CCC2)C)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-23(12-17-15-8-5-9-16(15)21-22-17)18(25)13-24-11-10-20-19(24)14-6-3-2-4-7-14/h2-4,6-7,10-11H,5,8-9,12-13H2,1H3,(H,21,22)
• InChIKey: FTHDHFCWAYTPJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-2-(2-phenylimidazol-1-yl)acetamide
• 别名: N-methyl-2-(2-phenyl-1H-imidazol-1-yl)-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.661913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4887387
• LogD (pH = 7.4): 2.033181
• Log P: 2.0518746
• 摩尔折射率: 107.3462 cm^3
• 极化性: 37.016037 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.17
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5