N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 393809
• 分子式: C19H18ClN5O2
• 平均质量: 383.83152
• 单一同位素质量: 383.11490252
• SMILES: N1(C(=O)CC(C(=O)NCc2nc3c([nH]2)cc(cc3)Cl)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCc1nc2c([nH]1)cc(cc2)Cl
• InChI: InChI=1S/C19H18ClN5O2/c20-14-1-2-15-16(8-14)24-17(23-15)9-22-19(27)13-7-18(26)25(11-13)10-12-3-5-21-6-4-12/h1-6,8,13H,7,9-11H2,(H,22,27)(H,23,24)
• InChIKey: LQSVGOWFENZFDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.098756
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4117241
• LogD (pH = 7.4): 0.6308612
• Log P: 0.6341953
• 摩尔折射率: 100.07 cm^3
• 极化性: 39.792244 Å^3
• 极化表面积: 90.98 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: 0.27
• LOG S: -2.24
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5