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

• ChemBase编号: 562439
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(n(ccn1)C)CN1C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1Cc1nccn1C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C21H23N5O2/c1-25-13-11-23-20(25)15-26-12-5-8-18(26)21(27)24-17-7-2-3-9-19(17)28-16-6-4-10-22-14-16/h2-4,6-7,9-11,13-14,18H,5,8,12,15H2,1H3,(H,24,27)
• InChIKey: NJDCONNDTCJSFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.798191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1581347
• LogD (pH = 7.4): 1.8796475
• Log P: 1.9056687
• 摩尔折射率: 107.5113 cm^3
• 极化性: 40.969906 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.65
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6