1-[1-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl]-4-(pyridin-2-yl)piperidin-4-ol

• ChemBase编号: 541908
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(n(nc(c1)c1sccc1)C)C(=O)N1CCC(CC1)(c1ncccc1)O
• Canonical SMILES: O=C(c1cc(nn1C)c1cccs1)N1CCC(CC1)(O)c1ccccn1
• InChI: InChI=1S/C19H20N4O2S/c1-22-15(13-14(21-22)16-5-4-12-26-16)18(24)23-10-7-19(25,8-11-23)17-6-2-3-9-20-17/h2-6,9,12-13,25H,7-8,10-11H2,1H3
• InChIKey: MJZAMGJQDZIUNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carbonyl]-4-(pyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[2-methyl-5-(thiophen-2-yl)pyrazole-3-carbonyl]-4-(pyridin-2-yl)piperidin-4-ol
• 别名: 1-{[1-methyl-3-(2-thienyl)-1H-pyrazol-5-yl]carbonyl}-4-pyridin-2-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.365715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5230727
• LogD (pH = 7.4): 1.5632628
• Log P: 1.5638025
• 摩尔折射率: 111.0624 cm^3
• 极化性: 39.14776 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.45
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3