N-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 401303
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NC(COc1c(cccc1C)C)C
• Canonical SMILES: CC(NC(=O)c1[nH]nc(c1)c1cccn1C)COc1c(C)cccc1C
• InChI: InChI=1S/C20H24N4O2/c1-13-7-5-8-14(2)19(13)26-12-15(3)21-20(25)17-11-16(22-23-17)18-9-6-10-24(18)4/h5-11,15H,12H2,1-4H3,(H,21,25)(H,22,23)
• InChIKey: AETNURHFQHDLLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,6-dimethylphenoxy)propan-2-yl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(2,6-dimethylphenoxy)propan-2-yl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(2,6-dimethylphenoxy)-1-methylethyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.371941
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6157837
• LogD (pH = 7.4): 3.6113565
• Log P: 3.6158516
• 摩尔折射率: 102.9486 cm^3
• 极化性: 39.717735 Å^3
• 极化表面积: 71.94 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: 2
• Log P: 2.66
• LOG S: -4.04
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 6