5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 332704
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: n1(nc(cc1C)C)Cc1cc(n[nH]1)C(=O)NCCc1c(ncs1)C
• Canonical SMILES: Cc1cc(n(n1)Cc1[nH]nc(c1)C(=O)NCCc1scnc1C)C
• InChI: InChI=1S/C16H20N6OS/c1-10-6-11(2)22(21-10)8-13-7-14(20-19-13)16(23)17-5-4-15-12(3)18-9-24-15/h6-7,9H,4-5,8H2,1-3H3,(H,17,23)(H,19,20)
• InChIKey: DTCATSXNZMEEBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.252321
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.072835
• LogD (pH = 7.4): 1.0209589
• Log P: 1.076599
• 摩尔折射率: 105.5452 cm^3
• 极化性: 34.535786 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.6
• LOG S: -5.97
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6