4-{5-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}pyridine

• ChemBase编号: 563541
• 分子式: C23H22N6O
• 平均质量: 398.46038
• 单一同位素质量: 398.18550935
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)N1CCC(c2c(cn[nH]2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C23H22N6O/c30-23(21-14-20(26-27-21)17-6-10-24-11-7-17)29-12-8-18(9-13-29)22-19(15-25-28-22)16-4-2-1-3-5-16/h1-7,10-11,14-15,18H,8-9,12-13H2,(H,25,28)(H,26,27)
• InChIKey: JVBIKGXCSHWJCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}pyridine
• IUPAC传统名: 4-{5-[4-(4-phenyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}pyridine
• 别名: 4-(5-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-1H-pyrazol-3-yl)pyridine

理论计算性质

JChem

• Acid pKa: 9.310143
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.366438
• LogD (pH = 7.4): 2.3701801
• Log P: 2.3754725
• 摩尔折射率: 116.6657 cm^3
• 极化性: 45.889122 Å^3
• 极化表面积: 90.56 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: 2
• Log P: 1.46
• LOG S: -3.35
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 4