1-(2-methoxyphenyl)-N-[1-(pyridin-4-yl)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 342837
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1(ncc(c1)C(=O)NC(c1ccncc1)CC)c1c(OC)cccc1
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C19H20N4O2/c1-3-16(14-8-10-20-11-9-14)22-19(24)15-12-21-23(13-15)17-6-4-5-7-18(17)25-2/h4-13,16H,3H2,1-2H3,(H,22,24)
• InChIKey: TZASGHMFRCXLKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-[1-(pyridin-4-yl)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-[1-(pyridin-4-yl)propyl]pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-[1-(4-pyridinyl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.349921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3134012
• LogD (pH = 7.4): 2.4200115
• Log P: 2.4216075
• 摩尔折射率: 96.2565 cm^3
• 极化性: 36.979202 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 3.01
• LOG S: -2.92
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6