N-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide

• ChemBase编号: 652206
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(c(cnn1C)c1ccccc1)NC(=O)N1CC(CSC)CCC1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)Nc1n(C)ncc1c1ccccc1
• InChI: InChI=1S/C18H24N4OS/c1-21-17(16(11-19-21)15-8-4-3-5-9-15)20-18(23)22-10-6-7-14(12-22)13-24-2/h3-5,8-9,11,14H,6-7,10,12-13H2,1-2H3,(H,20,23)
• InChIKey: RZSHPRQRBKXIAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(2-methyl-4-phenylpyrazol-3-yl)-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• 别名: N-(1-methyl-4-phenyl-1H-pyrazol-5-yl)-3-[(methylthio)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.082536
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.947704
• LogD (pH = 7.4): 2.9477336
• Log P: 2.9477348
• 摩尔折射率: 111.8071 cm^3
• 极化性: 39.253498 Å^3
• 极化表面积: 50.16 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: 2.84
• LOG S: -4.14
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4