N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(thiophen-3-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 487314
• 分子式: C23H27FN4OS
• 平均质量: 426.5500832
• 单一同位素质量: 426.18896072
• SMILES: c1(cc(n[nH]1)c1cscc1)C(=O)N(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1[nH]nc(c1)c1cscc1)C
• InChI: InChI=1S/C23H27FN4OS/c1-27(23(29)22-14-21(25-26-22)19-9-13-30-16-19)15-18-7-11-28(12-8-18)10-6-17-2-4-20(24)5-3-17/h2-5,9,13-14,16,18H,6-8,10-12,15H2,1H3,(H,25,26)
• InChIKey: QAHLHLKCCOOBQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(thiophen-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-5-(thiophen-3-yl)-2H-pyrazole-3-carboxamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-3-(3-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.422356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7807351
• LogD (pH = 7.4): 2.3938885
• Log P: 3.4895837
• 摩尔折射率: 120.2178 cm^3
• 极化性: 46.124413 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.86
• LOG S: -5.76
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7