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

• ChemBase编号: 455399
• 分子式: C24H23N5O
• 平均质量: 397.47232
• 单一同位素质量: 397.19026038
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2N(Cc3ncccc3)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN1Cc1ccccn1)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H23N5O/c30-24(22-9-5-15-29(22)16-19-6-3-4-14-25-19)26-18-12-10-17(11-13-18)23-27-20-7-1-2-8-21(20)28-23/h1-4,6-8,10-14,22H,5,9,15-16H2,(H,26,30)(H,27,28)
• InChIKey: IOJXLFCLAMUFEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.50989
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6263957
• LogD (pH = 7.4): 3.5860713
• Log P: 3.6195095
• 摩尔折射率: 127.5819 cm^3
• 极化性: 46.701466 Å^3
• 极化表面积: 73.91 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: 3.75
• LOG S: -4.74
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5