N-methyl-3-(5-methylthiophen-2-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 367621
• 分子式: C23H28N4OS
• 平均质量: 408.55962
• 单一同位素质量: 408.19838254
• SMILES: c1(C(=O)N(C2CN(CCc3ccccc3)CCC2)C)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N(C1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C23H28N4OS/c1-17-10-11-22(29-17)20-15-21(25-24-20)23(28)26(2)19-9-6-13-27(16-19)14-12-18-7-4-3-5-8-18/h3-5,7-8,10-11,15,19H,6,9,12-14,16H2,1-2H3,(H,24,25)
• InChIKey: MLDJTVXLEOOJPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(5-methylthiophen-2-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-5-(5-methylthiophen-2-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]-2H-pyrazole-3-carboxamide
• 别名: N-methyl-3-(5-methyl-2-thienyl)-N-[1-(2-phenylethyl)-3-piperidinyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.120823
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.639225
• LogD (pH = 7.4): 3.3850498
• Log P: 4.0184407
• 摩尔折射率: 119.803 cm^3
• 极化性: 46.409386 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.0
• LOG S: -5.81
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6