5-acetyl-N-(1-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)thiophene-2-carboxamide

• ChemBase编号: 339872
• 分子式: C23H25N5O4S
• 平均质量: 467.5407
• 单一同位素质量: 467.16272531
• SMILES: s1c(C(=O)Nc2cn(nc2)CC(=O)N(Cc2ncccc2)CC2OCCC2)ccc1C(=O)C
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)Cn1ncc(c1)NC(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C23H25N5O4S/c1-16(29)20-7-8-21(33-20)23(31)26-18-11-25-28(13-18)15-22(30)27(14-19-6-4-10-32-19)12-17-5-2-3-9-24-17/h2-3,5,7-9,11,13,19H,4,6,10,12,14-15H2,1H3,(H,26,31)
• InChIKey: AZGZELNJSWGQKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-(1-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)carbamoyl]methyl}-1H-pyrazol-4-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-(1-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)carbamoyl]methyl}pyrazol-4-yl)thiophene-2-carboxamide
• 别名: 5-acetyl-N-(1-{2-oxo-2-[(2-pyridinylmethyl)(tetrahydro-2-furanylmethyl)amino]ethyl}-1H-pyrazol-4-yl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.92079
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2035127
• LogD (pH = 7.4): 1.2209733
• Log P: 1.2212135
• 摩尔折射率: 135.4601 cm^3
• 极化性: 46.846428 Å^3
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.1
• LOG S: -4.8
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 9