1-ethyl-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 788671
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(n(nc1)c1ccc(cc1)OC)C)C(NC(=O)c1nn(cc1)CC)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NC(=O)c1ccn(n1)CC)C
• InChI: InChI=1S/C19H23N5O2/c1-5-23-11-10-18(22-23)19(25)21-13(2)17-12-20-24(14(17)3)15-6-8-16(26-4)9-7-15/h6-13H,5H2,1-4H3,(H,21,25)
• InChIKey: YLQONTHENPQULN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-{1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}pyrazole-3-carboxamide
• 别名: 1-ethyl-N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.165282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4867418
• LogD (pH = 7.4): 2.486836
• Log P: 2.4868371
• 摩尔折射率: 112.3191 cm^3
• 极化性: 38.210304 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: 1.85
• LOG S: -3.36
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6