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

• ChemBase编号: 589743
• 分子式: C15H18N6OS
• 平均质量: 330.40802
• 单一同位素质量: 330.12628023
• SMILES: n1(nc(cc1C)C)Cc1cc(n[nH]1)C(=O)NCCc1ncsc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)NCCc1cscn1
• InChI: InChI=1S/C15H18N6OS/c1-10-5-11(2)21(20-10)7-13-6-14(19-18-13)15(22)16-4-3-12-8-23-9-17-12/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,22)(H,18,19)
• InChIKey: PQXHGUQALVVXIG-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-(1,3-thiazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.252215
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8388875
• LogD (pH = 7.4): 0.7869604
• Log P: 0.8426128
• 摩尔折射率: 100.4814 cm^3
• 极化性: 32.785038 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: 1.15
• LOG S: -5.59
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6