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

• ChemBase编号: 514534
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(C(=O)N2CCC(Sc3c(C)cccc3)CC2)cn(nc1)C(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C19H25N3OS/c1-14(2)22-13-16(12-20-22)19(23)21-10-8-17(9-11-21)24-18-7-5-4-6-15(18)3/h4-7,12-14,17H,8-11H2,1-3H3
• InChIKey: QNPYWNVQKFHKIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylphenyl)sulfanyl]-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidine
• IUPAC传统名: 1-(1-isopropylpyrazole-4-carbonyl)-4-[(2-methylphenyl)sulfanyl]piperidine
• 别名: 1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-4-[(2-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: 38.300232 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