N-cyclopropyl-3-(2-hydroxyphenyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 541891
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(C(=O)N(C2CC2)Cc2cnccc2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: Oc1ccccc1c1n[nH]c(c1)C(=O)N(C1CC1)Cc1cccnc1
• InChI: InChI=1S/C19H18N4O2/c24-18-6-2-1-5-15(18)16-10-17(22-21-16)19(25)23(14-7-8-14)12-13-4-3-9-20-11-13/h1-6,9-11,14,24H,7-8,12H2,(H,21,22)
• InChIKey: YUWPWLICXPHLPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(2-hydroxyphenyl)-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(2-hydroxyphenyl)-N-(pyridin-3-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: N-cyclopropyl-3-(2-hydroxyphenyl)-N-(3-pyridinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.7999115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.124823
• LogD (pH = 7.4): 2.1794987
• Log P: 2.197299
• 摩尔折射率: 94.9067 cm^3
• 极化性: 36.862206 Å^3
• 极化表面积: 82.11 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: 2
• Log P: -0.14
• LOG S: -0.95
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5