N-{1-[({2-[4-(propan-2-yloxy)phenyl]ethyl}carbamoyl)methyl]-1H-pyrazol-4-yl}thiophene-3-carboxamide

• ChemBase编号: 601711
• 分子式: C21H24N4O3S
• 平均质量: 412.50526
• 单一同位素质量: 412.15691165
• SMILES: n1(ncc(c1)NC(=O)c1cscc1)CC(=O)NCCc1ccc(OC(C)C)cc1
• Canonical SMILES: O=C(Cn1ncc(c1)NC(=O)c1cscc1)NCCc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C21H24N4O3S/c1-15(2)28-19-5-3-16(4-6-19)7-9-22-20(26)13-25-12-18(11-23-25)24-21(27)17-8-10-29-14-17/h3-6,8,10-12,14-15H,7,9,13H2,1-2H3,(H,22,26)(H,24,27)
• InChIKey: ODJFNJPQTYBZCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[({2-[4-(propan-2-yloxy)phenyl]ethyl}carbamoyl)methyl]-1H-pyrazol-4-yl}thiophene-3-carboxamide
• IUPAC传统名: N-[1-({[2-(4-isopropoxyphenyl)ethyl]carbamoyl}methyl)pyrazol-4-yl]thiophene-3-carboxamide
• 别名: N-[1-(2-{[2-(4-isopropoxyphenyl)ethyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.228523
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7969785
• LogD (pH = 7.4): 2.7969947
• Log P: 2.7969954
• 摩尔折射率: 125.4024 cm^3
• 极化性: 42.80655 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 2
• Log P: 2.84
• LOG S: -5.68
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 8