(2S)-2-amino-3-(1H-imidazol-4-yl)-1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 843969
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)[C@H](Cc2nc[nH]c2)N)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)[C@H](Cc1c[nH]cn1)N
• InChI: InChI=1S/C21H26N6O/c1-14-3-2-4-16(9-14)18-12-25-26-20(18)15-5-7-27(8-6-15)21(28)19(22)10-17-11-23-13-24-17/h2-4,9,11-13,15,19H,5-8,10,22H2,1H3,(H,23,24)(H,25,26)/t19-/m0/s1
• InChIKey: HYJXZJXCQJSIQD-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: (2S)-2-amino-3-(1H-imidazol-4-yl)-1-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}propan-1-one
• 别名: ((1S)-1-(1H-imidazol-4-ylmethyl)-2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)amine

理论计算性质

JChem

• Acid pKa: 13.065403
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4780003
• LogD (pH = 7.4): 0.62969446
• Log P: 1.2074453
• 摩尔折射率: 109.7138 cm^3
• 极化性: 43.000835 Å^3
• 极化表面积: 103.69 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: 1.91
• LOG S: -3.59
• 极化表面积: 103.69 Å^2
• 可自由旋转的化学键: 5