3-(4-hydroxyphenyl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 517714
• 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)c1ccc(cc1)O
• Canonical SMILES: COCC(N(C(=O)c1[nH]nc(c1)c1ccc(cc1)O)C)c1ccccn1
• InChI: InChI=1S/C19H20N4O3/c1-23(18(12-26-2)15-5-3-4-10-20-15)19(25)17-11-16(21-22-17)13-6-8-14(24)9-7-13/h3-11,18,24H,12H2,1-2H3,(H,21,22)
• InChIKey: PJXUUXURSFXTSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]-N-methyl-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-[2-methoxy-1-(2-pyridinyl)ethyl]-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.131033
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9657204
• LogD (pH = 7.4): 1.9701308
• Log P: 1.9781871
• 摩尔折射率: 97.9621 cm^3
• 极化性: 38.27465 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: -0.12
• LOG S: -1.1
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 6