(1R,3S)-3-amino-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}cyclohexane-1-carboxamide

• ChemBase编号: 847001
• 分子式: C22H24FN5O
• 平均质量: 393.4572632
• 单一同位素质量: 393.19648863
• SMILES: c1(c(nc([nH]1)CNC(=O)[C@H]1C[C@@H](N)CCC1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: N[C@H]1CCC[C@H](C1)C(=O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C22H24FN5O/c23-16-7-3-5-14(11-16)20-21(18-9-1-2-10-25-18)28-19(27-20)13-26-22(29)15-6-4-8-17(24)12-15/h1-3,5,7,9-11,15,17H,4,6,8,12-13,24H2,(H,26,29)(H,27,28)/t15-,17+/m1/s1
• InChIKey: TXGWFXVEROQZNC-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-amino-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}cyclohexane-1-carboxamide
• IUPAC传统名: (1R,3S)-3-amino-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}cyclohexane-1-carboxamide
• 别名: (1R*,3S*)-3-amino-N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 10.995772
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.64804393
• LogD (pH = 7.4): -0.21743082
• Log P: 2.0492399
• 摩尔折射率: 108.2516 cm^3
• 极化性: 44.541836 Å^3
• 极化表面积: 96.69 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: 3
• Log P: 2.48
• LOG S: -4.19
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5