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

• ChemBase编号: 786702
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(c(nc([nH]1)CNC(=O)[C@H]1C[C@@H](N)CCC1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: N[C@H]1CCC[C@H](C1)C(=O)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1
• InChI: InChI=1S/C23H27N5O/c1-15-8-10-16(11-9-15)21-22(19-7-2-3-12-25-19)28-20(27-21)14-26-23(29)17-5-4-6-18(24)13-17/h2-3,7-12,17-18H,4-6,13-14,24H2,1H3,(H,26,29)(H,27,28)/t17-,18+/m1/s1
• InChIKey: HXPJDZZEVJOPFT-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.141335
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.27786618
• LogD (pH = 7.4): 0.15326256
• Log P: 2.486767
• 摩尔折射率: 113.0764 cm^3
• 极化性: 46.717083 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: 2.92
• LOG S: -4.53
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5