N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 642853
• 分子式: C23H24N6O
• 平均质量: 400.47626
• 单一同位素质量: 400.20115942
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2N(Cc3n(ccn3)C)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN1Cc1nccn1C)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H24N6O/c1-28-14-12-24-21(28)15-29-13-4-7-20(29)23(30)25-17-10-8-16(9-11-17)22-26-18-5-2-3-6-19(18)27-22/h2-3,5-6,8-12,14,20H,4,7,13,15H2,1H3,(H,25,30)(H,26,27)
• InChIKey: GEYFVWKYAXRBHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-[(1-methylimidazol-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: N-[4-(1H-benzimidazol-2-yl)phenyl]-1-[(1-methyl-1H-imidazol-2-yl)methyl]prolinamide

理论计算性质

JChem

• Acid pKa: 11.509889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9837646
• LogD (pH = 7.4): 2.9003372
• Log P: 2.9340825
• 摩尔折射率: 127.4395 cm^3
• 极化性: 46.145725 Å^3
• 极化表面积: 78.84 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: 5
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.58
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5