N-{[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 579323
• 分子式: C22H22ClN3O3S
• 平均质量: 443.94638
• 单一同位素质量: 443.10704026
• SMILES: c1(n(nc(c1)C)CC)C(=O)NCC1Oc2c(cc(c3sc(cc3)C(=O)C)cc2Cl)C1
• Canonical SMILES: CCn1nc(cc1C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1ccc(s1)C(=O)C)C
• InChI: InChI=1S/C22H22ClN3O3S/c1-4-26-18(7-12(2)25-26)22(28)24-11-16-9-15-8-14(10-17(23)21(15)29-16)20-6-5-19(30-20)13(3)27/h5-8,10,16H,4,9,11H2,1-3H3,(H,24,28)
• InChIKey: QNZJEHCISNECLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-ethyl-5-methylpyrazole-3-carboxamide
• 别名: N-{[5-(5-acetyl-2-thienyl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.310665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.345695
• LogD (pH = 7.4): 3.3458102
• Log P: 3.3458116
• 摩尔折射率: 128.7039 cm^3
• 极化性: 45.668373 Å^3
• 极化表面积: 73.22 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: 5
• 质子供体: 1
• Log P: 4.79
• LOG S: -7.93
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5