N-[1-(4-{[(1-phenylcyclopentyl)methyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]oxane-4-carboxamide

• ChemBase编号: 314593
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: n1(ncc(c1)NC(=O)C1CCOCC1)c1ccc(C(=O)NCC2(c3ccccc3)CCCC2)cc1
• Canonical SMILES: O=C(C1CCOCC1)Nc1cnn(c1)c1ccc(cc1)C(=O)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C28H32N4O3/c33-26(29-20-28(14-4-5-15-28)23-6-2-1-3-7-23)21-8-10-25(11-9-21)32-19-24(18-30-32)31-27(34)22-12-16-35-17-13-22/h1-3,6-11,18-19,22H,4-5,12-17,20H2,(H,29,33)(H,31,34)
• InChIKey: OJMQJTOWZYJGIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-{[(1-phenylcyclopentyl)methyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]oxane-4-carboxamide
• IUPAC传统名: N-[1-(4-{[(1-phenylcyclopentyl)methyl]carbamoyl}phenyl)pyrazol-4-yl]oxane-4-carboxamide
• 别名: N-{1-[4-({[(1-phenylcyclopentyl)methyl]amino}carbonyl)phenyl]-1H-pyrazol-4-yl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.694762
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9736068
• LogD (pH = 7.4): 3.9735951
• Log P: 3.9736164
• 摩尔折射率: 137.6456 cm^3
• 极化性: 52.361347 Å^3
• 极化表面积: 85.25 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: 2
• Log P: 3.87
• LOG S: -7.19
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7