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

• ChemBase编号: 520982
• 分子式: C27H26N4O4
• 平均质量: 470.51974
• 单一同位素质量: 470.19540533
• SMILES: n1(ncc(c1)NC(=O)c1cocc1)c1ccc(C(=O)NCC2(c3ccccc3)CCOCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1ncc(c1)NC(=O)c1ccoc1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C27H26N4O4/c32-25(28-19-27(11-14-34-15-12-27)22-4-2-1-3-5-22)20-6-8-24(9-7-20)31-17-23(16-29-31)30-26(33)21-10-13-35-18-21/h1-10,13,16-18H,11-12,14-15,19H2,(H,28,32)(H,30,33)
• InChIKey: GBHSJTHPJGXJGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-{[(4-phenyloxan-4-yl)methyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]furan-3-carboxamide
• IUPAC传统名: N-[1-(4-{[(4-phenyloxan-4-yl)methyl]carbamoyl}phenyl)pyrazol-4-yl]furan-3-carboxamide
• 别名: N-{1-[4-({[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]amino}carbonyl)phenyl]-1H-pyrazol-4-yl}-3-furamide

理论计算性质

JChem

• Acid pKa: 12.4443245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2990935
• LogD (pH = 7.4): 3.2990987
• Log P: 3.2991028
• 摩尔折射率: 134.2283 cm^3
• 极化性: 50.325253 Å^3
• 极化表面积: 98.39 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: 6
• 质子供体: 2
• Log P: 3.07
• LOG S: -6.3
• 极化表面积: 98.39 Å^2
• 可自由旋转的化学键: 7