4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 621901
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CCC(CCn2c(ncc2)C)CC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C20H25N5O2/c1-14-3-4-19(27-14)17-13-18(23-22-17)20(26)25-10-6-16(7-11-25)5-9-24-12-8-21-15(24)2/h3-4,8,12-13,16H,5-7,9-11H2,1-2H3,(H,22,23)
• InChIKey: VYKKPQCYGBZMOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• Acid pKa: 8.687403
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6404734
• LogD (pH = 7.4): 1.3863003
• Log P: 1.4917473
• 摩尔折射率: 104.1087 cm^3
• 极化性: 39.824013 Å^3
• 极化表面积: 79.95 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: 1
• Log P: 0.62
• LOG S: -2.41
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 5