N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-4-methylpiperazine-1-carboxamide

• ChemBase编号: 328617
• 分子式: C21H23FN6O
• 平均质量: 394.4453232
• 单一同位素质量: 394.19173761
• SMILES: c1(c(nc([nH]1)CNC(=O)N1CCN(CC1)C)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C21H23FN6O/c1-27-9-11-28(12-10-27)21(29)24-14-18-25-19(15-5-4-6-16(22)13-15)20(26-18)17-7-2-3-8-23-17/h2-8,13H,9-12,14H2,1H3,(H,24,29)(H,25,26)
• InChIKey: AXEOZPAZKHOLBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-4-methylpiperazine-1-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-4-methylpiperazine-1-carboxamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-4-methylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.914773
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18785678
• LogD (pH = 7.4): 1.5925305
• Log P: 1.7446655
• 摩尔折射率: 108.2426 cm^3
• 极化性: 43.826527 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.51
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4