5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-[1-(thiophen-2-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 709412
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(C(=O)N(C(c2sccc2)C)C)n[nH]c(c1)Cn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)N(C(c1cccs1)C)C
• InChI: InChI=1S/C17H21N5OS/c1-11-8-12(2)22(20-11)10-14-9-15(19-18-14)17(23)21(4)13(3)16-6-5-7-24-16/h5-9,13H,10H2,1-4H3,(H,18,19)
• InChIKey: AQOJUTZZNXYECZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-[1-(thiophen-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-N-[1-(thiophen-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-[1-(2-thienyl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.101499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4156697
• LogD (pH = 7.4): 2.4100943
• Log P: 2.4184678
• 摩尔折射率: 107.3012 cm^3
• 极化性: 35.46169 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -5.3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5