5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[3-(methylsulfanyl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 516846
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: n1(nc(cc1C)C)Cc1cc(n[nH]1)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1n[nH]c(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C14H21N5OS/c1-10-7-11(2)19(18-10)9-12-8-13(17-16-12)14(20)15-5-4-6-21-3/h7-8H,4-6,9H2,1-3H3,(H,15,20)(H,16,17)
• InChIKey: TYRHICDEROVJJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.253772
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1456643
• LogD (pH = 7.4): 1.0936354
• Log P: 1.1490986
• 摩尔折射率: 98.3205 cm^3
• 极化性: 32.112724 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -5.71
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6