5-(1-{[(1-benzyl-1H-pyrazol-3-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)-N,N-dimethylfuran-2-carboxamide

• ChemBase编号: 731860
• 分子式: C22H22N6O3
• 平均质量: 418.44848
• 单一同位素质量: 418.17533859
• SMILES: c1(c2oc(C(=O)N(C)C)cc2)cn(nc1)CC(=O)Nc1nn(cc1)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccn(n1)Cc1ccccc1)Cn1ncc(c1)c1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C22H22N6O3/c1-26(2)22(30)19-9-8-18(31-19)17-12-23-28(14-17)15-21(29)24-20-10-11-27(25-20)13-16-6-4-3-5-7-16/h3-12,14H,13,15H2,1-2H3,(H,24,25,29)
• InChIKey: KXXYYJPLFGTOOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[(1-benzyl-1H-pyrazol-3-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)-N,N-dimethylfuran-2-carboxamide
• IUPAC传统名: 5-(1-{[(1-benzylpyrazol-3-yl)carbamoyl]methyl}pyrazol-4-yl)-N,N-dimethylfuran-2-carboxamide
• 别名: 5-(1-{2-[(1-benzyl-1H-pyrazol-3-yl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-N,N-dimethyl-2-furamide

理论计算性质

JChem

• Acid pKa: 11.31231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9856113
• LogD (pH = 7.4): 1.9855964
• Log P: 1.9856473
• 摩尔折射率: 139.4292 cm^3
• 极化性: 44.131058 Å^3
• 极化表面积: 98.19 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: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.4
• 极化表面积: 98.19 Å^2
• 可自由旋转的化学键: 7