4-cyano-N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 823426
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(n(ccn1)CC)CN1CC(CNC(=O)c2ccc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)NCC1CCN(C1)Cc1nccn1CC
• InChI: InChI=1S/C19H23N5O/c1-2-24-10-8-21-18(24)14-23-9-7-16(13-23)12-22-19(25)17-5-3-15(11-20)4-6-17/h3-6,8,10,16H,2,7,9,12-14H2,1H3,(H,22,25)
• InChIKey: MBXIFUMROLYWGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 4-cyano-N-({1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 4-cyano-N-({1-[(1-ethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.54105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49172145
• LogD (pH = 7.4): 0.9755607
• Log P: 1.2477069
• 摩尔折射率: 97.8637 cm^3
• 极化性: 36.845737 Å^3
• 极化表面积: 73.95 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: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.01
• 极化表面积: 73.95 Å^2
• 可自由旋转的化学键: 6