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

• ChemBase编号: 367975
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)N2CC(CSC)CCC2)cc1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C19H26N4OS/c1-14-11-15(2)23(21-14)18-8-6-17(7-9-18)20-19(24)22-10-4-5-16(12-22)13-25-3/h6-9,11,16H,4-5,10,12-13H2,1-3H3,(H,20,24)
• InChIKey: YWZGRZAHMNRDEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.627857
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1987941
• LogD (pH = 7.4): 3.2000918
• Log P: 3.2001085
• 摩尔折射率: 106.6171 cm^3
• 极化性: 40.324398 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: 3.08
• LOG S: -4.44
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4