4-[(3-methylphenyl)sulfanyl]-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidine

• ChemBase编号: 714864
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(C(=O)N2CCC(Sc3cc(ccc3)C)CC2)cn(nc1)C(C)C
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C19H25N3OS/c1-14(2)22-13-16(12-20-22)19(23)21-9-7-17(8-10-21)24-18-6-4-5-15(3)11-18/h4-6,11-14,17H,7-10H2,1-3H3
• InChIKey: MMOHGRFIMSKKTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2164342
• LogD (pH = 7.4): 3.2164462
• Log P: 3.2164464
• 摩尔折射率: 112.4201 cm^3
• 极化性: 38.299988 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 2.9
• LOG S: -4.18
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4