N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 775058
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)C(N2CCCC2)c2cnccc2)cccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C22H25N5O/c1-17-24-11-14-27(17)20-9-3-2-7-18(20)16-25-22(28)21(26-12-4-5-13-26)19-8-6-10-23-15-19/h2-3,6-11,14-15,21H,4-5,12-13,16H2,1H3,(H,25,28)
• InChIKey: SMVAPDMFHUAVTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.070461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.98576206
• LogD (pH = 7.4): 1.4061259
• Log P: 1.820143
• 摩尔折射率: 119.5353 cm^3
• 极化性: 42.77413 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.06
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6