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

• ChemBase编号: 497766
• 分子式: C24H29FN4OS
• 平均质量: 440.5766632
• 单一同位素质量: 440.20461079
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1[nH]nc(c1)c1ccc(s1)C)C
• InChI: InChI=1S/C24H29FN4OS/c1-17-3-8-23(31-17)21-15-22(27-26-21)24(30)28(2)16-19-10-13-29(14-11-19)12-9-18-4-6-20(25)7-5-18/h3-8,15,19H,9-14,16H2,1-2H3,(H,26,27)
• InChIKey: GKPQSCMLPJRUQU-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-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.259153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.42424
• LogD (pH = 7.4): 3.0330338
• Log P: 4.0178275
• 摩尔折射率: 125.0582 cm^3
• 极化性: 47.891087 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: 4.57
• LOG S: -6.39
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7