N-[3-hydroxy-1-(4-methylphenyl)propyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 615781
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC(c1ccc(cc1)C)CCO
• Canonical SMILES: OCCC(c1ccc(cc1)C)NC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C18H25N3O2/c1-12(2)16-11-17(21(4)20-16)18(23)19-15(9-10-22)14-7-5-13(3)6-8-14/h5-8,11-12,15,22H,9-10H2,1-4H3,(H,19,23)
• InChIKey: HBUMUYBFFBXYQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[3-hydroxy-1-(4-methylphenyl)propyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.507505
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4377592
• LogD (pH = 7.4): 2.437834
• Log P: 2.437835
• 摩尔折射率: 103.0886 cm^3
• 极化性: 34.680496 Å^3
• 极化表面积: 67.15 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: 2.04
• LOG S: -3.24
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6