5-(2-fluorophenoxymethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 745464
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NC1Cc2c([nH]nc2)CC1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C18H18FN5O2/c19-14-3-1-2-4-17(14)26-10-13-8-16(24-22-13)18(25)21-12-5-6-15-11(7-12)9-20-23-15/h1-4,8-9,12H,5-7,10H2,(H,20,23)(H,21,25)(H,22,24)
• InChIKey: WOQJGOCJFFWIHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenoxymethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-fluorophenoxymethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-fluorophenoxy)methyl]-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.109661
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9925177
• LogD (pH = 7.4): 1.9845502
• Log P: 1.9927377
• 摩尔折射率: 95.1855 cm^3
• 极化性: 34.85982 Å^3
• 极化表面积: 95.69 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: 3
• Log P: 0.92
• LOG S: -2.58
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 5