1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-[(3-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 503119
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H23N3OS/c1-13-4-2-5-15(12-13)24-14-8-10-22(11-9-14)19(23)18-16-6-3-7-17(16)20-21-18/h2,4-5,12,14H,3,6-11H2,1H3,(H,20,21)
• InChIKey: XAIFGYBSJHUWEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-[(3-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-[(3-methylphenyl)sulfanyl]piperidine
• 别名: 3-({4-[(3-methylphenyl)thio]-1-piperidinyl}carbonyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.947807
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4770129
• LogD (pH = 7.4): 3.4770167
• Log P: 3.477017
• 摩尔折射率: 100.5774 cm^3
• 极化性: 37.498596 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.98
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3