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

• ChemBase编号: 593341
• 分子式: C21H22N4OS
• 平均质量: 378.49058
• 单一同位素质量: 378.15143234
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccn1)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C21H22N4OS/c1-15-6-2-3-8-20(15)27-16-9-12-25(13-10-16)21(26)19-14-18(23-24-19)17-7-4-5-11-22-17/h2-8,11,14,16H,9-10,12-13H2,1H3,(H,23,24)
• InChIKey: GQZQNDMSSUVLTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.829426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4404247
• LogD (pH = 7.4): 3.425173
• Log P: 3.440642
• 摩尔折射率: 110.1495 cm^3
• 极化性: 42.93335 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.77
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4