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

• ChemBase编号: 789414
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: c1(n[nH]c(c1)Cn1nc(cc1C)C)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CN(C(=O)c1n[nH]c(c1)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C16H20N6OS/c1-10-5-11(2)22(20-10)8-13-6-15(19-18-13)16(23)21(4)7-14-9-24-12(3)17-14/h5-6,9H,7-8H2,1-4H3,(H,18,19)
• InChIKey: NGLAEEZDGNTAPW-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-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.115079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94856405
• LogD (pH = 7.4): 0.9442091
• Log P: 0.95234084
• 摩尔折射率: 105.1194 cm^3
• 极化性: 34.536064 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -4.92
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5