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

• ChemBase编号: 690520
• 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)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C19H27N5O3/c1-4-27-19(26)14-5-8-23(9-6-14)18(25)16-11-15(21-22-16)12-24-10-7-20-17(24)13(2)3/h7,10-11,13-14H,4-6,8-9,12H2,1-3H3,(H,21,22)
• InChIKey: XYSPIAQVJUGJJP-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-4-carboxylate
• IUPAC传统名: ethyl 1-{5-[(2-isopropylimidazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}piperidine-4-carboxylate
• 别名: ethyl 1-({5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.525839
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6916724
• LogD (pH = 7.4): 1.5050534
• Log P: 1.6533524
• 摩尔折射率: 102.1285 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: 0.73
• LOG S: -5.01
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 4