N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(2-methoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 698036
• 分子式: C24H27FN4O2
• 平均质量: 422.4951832
• 单一同位素质量: 422.21180434
• SMILES: c1(C(=O)N(C2CN(Cc3c(F)cccc3)CCC2)C)cc(n[nH]1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1n[nH]c(c1)C(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C24H27FN4O2/c1-28(18-9-7-13-29(16-18)15-17-8-3-5-11-20(17)25)24(30)22-14-21(26-27-22)19-10-4-6-12-23(19)31-2/h3-6,8,10-12,14,18H,7,9,13,15-16H2,1-2H3,(H,26,27)
• InChIKey: TYBUGCYZPSUXQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(2-methoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-5-(2-methoxyphenyl)-N-methyl-2H-pyrazole-3-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-3-(2-methoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 极化性: 46.374966 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.15949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9682368
• LogD (pH = 7.4): 3.4808106
• Log P: 3.6218996
• 摩尔折射率: 119.7814 cm^3

Provided by Chembridge

• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.94
• LOG S: -4.83