1-(2-methoxyphenyl)-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 390547
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(ncc(c1)C(=O)NC(c1cn(nc1)C)CC)c1c(OC)cccc1
• Canonical SMILES: CCC(c1cnn(c1)C)NC(=O)c1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C18H21N5O2/c1-4-15(13-9-19-22(2)11-13)21-18(24)14-10-20-23(12-14)16-7-5-6-8-17(16)25-3/h5-12,15H,4H2,1-3H3,(H,21,24)
• InChIKey: WWOUBIKRJIRFED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-[1-(1-methylpyrazol-4-yl)propyl]pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.28594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0670586
• LogD (pH = 7.4): 2.0671384
• Log P: 2.06714
• 摩尔折射率: 107.3168 cm^3
• 极化性: 36.45086 Å^3
• 极化表面积: 73.97 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: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.77
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6