N-(1-{4-[(dicyclopropylmethyl)(methyl)carbamoyl]phenyl}-1H-pyrazol-4-yl)furan-3-carboxamide

• ChemBase编号: 538524
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: n1(ncc(c1)NC(=O)c1cocc1)c1ccc(C(=O)N(C(C2CC2)C2CC2)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1cocc1)C(C1CC1)C1CC1
• InChI: InChI=1S/C23H24N4O3/c1-26(21(15-2-3-15)16-4-5-16)23(29)17-6-8-20(9-7-17)27-13-19(12-24-27)25-22(28)18-10-11-30-14-18/h6-16,21H,2-5H2,1H3,(H,25,28)
• InChIKey: MNSFCAVBRQLWRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[(dicyclopropylmethyl)(methyl)carbamoyl]phenyl}-1H-pyrazol-4-yl)furan-3-carboxamide
• IUPAC传统名: N-(1-{4-[dicyclopropylmethyl(methyl)carbamoyl]phenyl}pyrazol-4-yl)furan-3-carboxamide
• 别名: N-[1-(4-{[(dicyclopropylmethyl)(methyl)amino]carbonyl}phenyl)-1H-pyrazol-4-yl]-3-furamide

理论计算性质

JChem

• Acid pKa: 12.44483
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2100997
• LogD (pH = 7.4): 3.210105
• Log P: 3.2101088
• 摩尔折射率: 114.8926 cm^3
• 极化性: 42.99815 Å^3
• 极化表面积: 80.37 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: 2.85
• LOG S: -5.66
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 7