1-[(4-methyl-1H-imidazol-5-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 705928
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: N1(Cc2c(nc[nH]2)C)C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1Cc1[nH]cnc1C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C21H23N5O2/c1-15-18(24-14-23-15)13-26-11-5-8-19(26)21(27)25-17-7-2-3-9-20(17)28-16-6-4-10-22-12-16/h2-4,6-7,9-10,12,14,19H,5,8,11,13H2,1H3,(H,23,24)(H,25,27)
• InChIKey: PQFUJCXZRLBJCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(5-methyl-3H-imidazol-4-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]-N-[2-(3-pyridinyloxy)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 11.795841
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13321245
• LogD (pH = 7.4): 1.565294
• Log P: 1.6601976
• 摩尔折射率: 107.7566 cm^3
• 极化性: 40.974117 Å^3
• 极化表面积: 83.14 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: 5
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.27
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6