5-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyridine-2-carbonitrile

• ChemBase编号: 585826
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2cnc(C#N)cc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C22H21N5O2/c1-29-19-4-2-3-16(11-19)20-14-25-26-21(20)15-7-9-27(10-8-15)22(28)17-5-6-18(12-23)24-13-17/h2-6,11,13-15H,7-10H2,1H3,(H,25,26)
• InChIKey: AMYOPWRSAYELDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.060724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2024207
• LogD (pH = 7.4): 2.202486
• Log P: 2.202487
• 摩尔折射率: 110.1494 cm^3
• 极化性: 42.44571 Å^3
• 极化表面积: 94.9 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: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.69
• 极化表面积: 94.9 Å^2
• 可自由旋转的化学键: 4