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

• ChemBase编号: 649138
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C19H27N5O3/c1-4-27-19(26)14-6-5-8-24(11-14)18(25)16-10-15(21-22-16)12-23-9-7-20-17(23)13(2)3/h7,9-10,13-14H,4-6,8,11-12H2,1-3H3,(H,21,22)
• InChIKey: WJAJYVJZCQABTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.52251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.84757954
• LogD (pH = 7.4): 1.6609365
• Log P: 1.8092598
• 摩尔折射率: 101.9745 cm^3
• 极化性: 38.413998 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -4.83
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 4