ethyl 4-(5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 362948
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C18H26N6O3/c1-4-27-18(26)23-9-7-22(8-10-23)17(25)15-11-14(20-21-15)12-24-6-5-19-16(24)13(2)3/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,20,21)
• InChIKey: CIRLMRBRDGDOOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{5-[(2-isopropylimidazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-({5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16597168
• LogD (pH = 7.4): 0.9792688
• Log P: 1.1276528
• 摩尔折射率: 100.9224 cm^3
• 极化性: 37.73683 Å^3
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.514342

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -4.96
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 3