5-acetyl-N-(1-{2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)thiophene-2-carboxamide

• ChemBase编号: 416880
• 分子式: C23H24N4O4S
• 平均质量: 452.52606
• 单一同位素质量: 452.15182627
• SMILES: N1(C(=O)Cn2ncc(c2)NC(=O)c2sc(cc2)C(=O)C)C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)Cn1ncc(c1)NC(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C23H24N4O4S/c1-15(28)20-8-9-21(32-20)23(30)25-17-12-24-26(13-17)14-22(29)27-10-4-7-19(27)16-5-3-6-18(11-16)31-2/h3,5-6,8-9,11-13,19H,4,7,10,14H2,1-2H3,(H,25,30)
• InChIKey: BHRWSIYSENMAFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-(1-{2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-(1-{2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}pyrazol-4-yl)thiophene-2-carboxamide
• 别名: 5-acetyl-N-(1-{2-[2-(3-methoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.920789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2467012
• LogD (pH = 7.4): 2.2467055
• Log P: 2.2467182
• 摩尔折射率: 133.5589 cm^3
• 极化性: 45.86238 Å^3
• 极化表面积: 93.53 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: 6
• 质子供体: 1
• Log P: 1.81
• LOG S: -5.24
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6