N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]-2-[4-(1,3-thiazol-2-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 683377
• 分子式: C17H15N7OS
• 平均质量: 365.4123
• 单一同位素质量: 365.10587914
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1ncc(c2nccs2)c1
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccn1)C)Cn1ncc(c1)c1nccs1
• InChI: InChI=1S/C17H15N7OS/c1-12-8-15(24(22-12)14-4-2-3-5-18-14)21-16(25)11-23-10-13(9-20-23)17-19-6-7-26-17/h2-10H,11H2,1H3,(H,21,25)
• InChIKey: RYILDXVWKWXISI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]-2-[4-(1,3-thiazol-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]-2-[4-(1,3-thiazol-2-yl)pyrazol-1-yl]acetamide
• 别名: N-(3-methyl-1-pyridin-2-yl-1H-pyrazol-5-yl)-2-[4-(1,3-thiazol-2-yl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.629836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.679776
• LogD (pH = 7.4): 1.6802108
• Log P: 1.6802189
• 摩尔折射率: 119.9964 cm^3
• 极化性: 36.978577 Å^3
• 极化表面积: 90.52 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: 2.03
• LOG S: -3.6
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5