2-cyano-N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 696397
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c(nc[nH]1)C)CN1CC(CNC(=O)c2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1C(=O)NCC1CCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C18H21N5O/c1-13-17(22-12-21-13)11-23-7-6-14(10-23)9-20-18(24)16-5-3-2-4-15(16)8-19/h2-5,12,14H,6-7,9-11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: DPKGGDHOWCOJGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyano-N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 2-cyano-N-({1-[(5-methyl-3H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 2-cyano-N-({1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.521074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0372183
• LogD (pH = 7.4): -0.17438886
• Log P: 0.6454277
• 摩尔折射率: 93.3604 cm^3
• 极化性: 35.01226 Å^3
• 极化表面积: 84.81 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: 4
• 质子供体: 2
• Log P: 0.01
• LOG S: -3.14
• 极化表面积: 84.81 Å^2
• 可自由旋转的化学键: 5