N-{1-[4-(dimethylamino)phenyl]-3-hydroxypropan-2-yl}-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 340737
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NC(Cc1ccc(N(C)C)cc1)CO
• Canonical SMILES: OCC(NC(=O)c1[nH]nc(c1)c1ccc(cc1)OC)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C22H26N4O3/c1-26(2)18-8-4-15(5-9-18)12-17(14-27)23-22(28)21-13-20(24-25-21)16-6-10-19(29-3)11-7-16/h4-11,13,17,27H,12,14H2,1-3H3,(H,23,28)(H,24,25)
• InChIKey: YKUXCZCGPJBEAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(dimethylamino)phenyl]-3-hydroxypropan-2-yl}-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1-[4-(dimethylamino)phenyl]-3-hydroxypropan-2-yl}-5-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-{1-[4-(dimethylamino)benzyl]-2-hydroxyethyl}-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.454214
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.5371
• LogD (pH = 7.4): 2.6328454
• Log P: 2.637995
• 摩尔折射率: 114.5841 cm^3
• 极化性: 43.999535 Å^3
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.74
• LOG S: -3.56
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 8