3-(2-hydroxyphenyl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 577165
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(C(=O)N(C(c2ncccc2)COC)C)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: COCC(N(C(=O)c1[nH]nc(c1)c1ccccc1O)C)c1ccccn1
• InChI: InChI=1S/C19H20N4O3/c1-23(17(12-26-2)14-8-5-6-10-20-14)19(25)16-11-15(21-22-16)13-7-3-4-9-18(13)24/h3-11,17,24H,12H2,1-2H3,(H,21,22)
• InChIKey: SBPMYBVXVPLQMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-[2-methoxy-1-(2-pyridinyl)ethyl]-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.800043
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.965618
• LogD (pH = 7.4): 1.9612446
• Log P: 1.9781871
• 摩尔折射率: 97.9621 cm^3
• 极化性: 38.282047 Å^3
• 极化表面积: 91.34 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: 5
• 质子供体: 2
• Log P: -0.38
• LOG S: -0.88
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 6