3-ethyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 820474
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)Cc2ccncc2)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N(Cc1ccc(s1)C)Cc1ccncc1
• InChI: InChI=1S/C18H20N4OS/c1-3-15-10-17(21-20-15)18(23)22(11-14-6-8-19-9-7-14)12-16-5-4-13(2)24-16/h4-10H,3,11-12H2,1-2H3,(H,20,21)
• InChIKey: OFRSQMOCVWMKRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-ethyl-N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.7739315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.007599
• LogD (pH = 7.4): 3.1139371
• Log P: 3.1173453
• 摩尔折射率: 96.7276 cm^3
• 极化性: 35.96714 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.48
• LOG S: -1.65
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6