1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 473467
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C19H23N3OS/c1-13-4-2-3-5-18(13)24-15-8-10-22(11-9-15)19(23)17-12-16(20-21-17)14-6-7-14/h2-5,12,14-15H,6-11H2,1H3,(H,20,21)
• InChIKey: XRLOYBQTDLLYPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.687498
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1504376
• LogD (pH = 7.4): 3.148374
• Log P: 3.150555
• 摩尔折射率: 99.9049 cm^3
• 极化性: 37.5728 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.92
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4