4-[3-(furan-2-yl)-1H-pyrazol-5-yl]-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 572615
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC(c2cc(n[nH]2)c2occc2)CC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CCC(CC1)c1[nH]nc(c1)c1ccco1
• InChI: InChI=1S/C20H25N5O2/c1-13(2)15-12-18(24(3)23-15)20(26)25-8-6-14(7-9-25)16-11-17(22-21-16)19-5-4-10-27-19/h4-5,10-14H,6-9H2,1-3H3,(H,21,22)
• InChIKey: MZDXYJSXOLLYSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(furan-2-yl)-1H-pyrazol-5-yl]-1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 4-[5-(furan-2-yl)-2H-pyrazol-3-yl]-1-(5-isopropyl-2-methylpyrazole-3-carbonyl)piperidine
• 别名: 4-[3-(2-furyl)-1H-pyrazol-5-yl]-1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 12.161913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5046518
• LogD (pH = 7.4): 2.5047262
• Log P: 2.5047345
• 摩尔折射率: 115.0862 cm^3
• 极化性: 39.889145 Å^3
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.92
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 4