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

• ChemBase编号: 611104
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC(Cc1ccc(N(C)C)cc1)CO
• Canonical SMILES: OCC(NC(=O)c1cc(nn1C)C(C)C)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C19H28N4O2/c1-13(2)17-11-18(23(5)21-17)19(25)20-15(12-24)10-14-6-8-16(9-7-14)22(3)4/h6-9,11,13,15,24H,10,12H2,1-5H3,(H,20,25)
• InChIKey: WZXNHSINAMLZRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.402496
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1602569
• LogD (pH = 7.4): 2.259731
• Log P: 2.261159
• 摩尔折射率: 112.3656 cm^3
• 极化性: 37.742855 Å^3
• 极化表面积: 70.39 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: 3
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.03
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7