N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 849300
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(nc(cc1C)C)CC(NC(=O)c1n[nH]c(c1)COc1ccccc1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C19H23N5O2/c1-13-9-15(3)24(23-13)11-14(2)20-19(25)18-10-16(21-22-18)12-26-17-7-5-4-6-8-17/h4-10,14H,11-12H2,1-3H3,(H,20,25)(H,21,22)
• InChIKey: HWXLECAACOQMKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.108668
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1984198
• LogD (pH = 7.4): 2.1932456
• Log P: 2.2014868
• 摩尔折射率: 111.4542 cm^3
• 极化性: 37.548195 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.08
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 7