3-(2-hydroxyphenyl)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 681898
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(CCCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCCN(C(=O)c1[nH]nc(c1)c1ccccc1O)C
• InChI: InChI=1S/C18H21N5O2/c1-22(9-5-6-13-11-19-23(2)12-13)18(25)16-10-15(20-21-16)14-7-3-4-8-17(14)24/h3-4,7-8,10-12,24H,5-6,9H2,1-2H3,(H,20,21)
• InChIKey: BSKCJCUNRLDWHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.80562
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1101716
• LogD (pH = 7.4): 2.0939202
• Log P: 2.1104968
• 摩尔折射率: 108.1118 cm^3
• 极化性: 37.05913 Å^3
• 极化表面积: 87.04 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: 4
• 质子供体: 2
• Log P: -0.22
• LOG S: -2.22
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6