1-(2-methoxyphenyl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 524451
• 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)N[C@H](c1ncccc1C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C19H20N4O2/c1-13-7-6-10-20-18(13)14(2)22-19(24)15-11-21-23(12-15)16-8-4-5-9-17(16)25-3/h4-12,14H,1-3H3,(H,22,24)/t14-/m0/s1
• InChIKey: KCNFBYZXZWCARL-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.276167
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5982165
• LogD (pH = 7.4): 2.6455266
• Log P: 2.6461675
• 摩尔折射率: 96.3266 cm^3
• 极化性: 36.903732 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -2.85
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5