2-[4-(6-methylpyridazin-3-yl)-1H-pyrazol-1-yl]-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 600312
• 分子式: C18H17N7OS
• 平均质量: 379.43888
• 单一同位素质量: 379.1215292
• SMILES: c1(n(ncc1)Cc1sccc1)NC(=O)Cn1ncc(c1)c1nnc(cc1)C
• Canonical SMILES: O=C(Nc1ccnn1Cc1cccs1)Cn1ncc(c1)c1ccc(nn1)C
• InChI: InChI=1S/C18H17N7OS/c1-13-4-5-16(23-22-13)14-9-20-24(10-14)12-18(26)21-17-6-7-19-25(17)11-15-3-2-8-27-15/h2-10H,11-12H2,1H3,(H,21,26)
• InChIKey: BCFLFAVVVNTSJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6-methylpyridazin-3-yl)-1H-pyrazol-1-yl]-N-[1-(thiophen-2-ylmethyl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-[4-(6-methylpyridazin-3-yl)pyrazol-1-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide
• 别名: 2-[4-(6-methylpyridazin-3-yl)-1H-pyrazol-1-yl]-N-[1-(2-thienylmethyl)-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.017715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4342065
• LogD (pH = 7.4): 1.4348904
• Log P: 1.4349002
• 摩尔折射率: 126.0446 cm^3
• 极化性: 39.37624 Å^3
• 极化表面积: 90.52 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: 1
• Log P: 1.13
• LOG S: -2.93
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6