N-{[3-(cyclopentyloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]-3-phenyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 335317
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: c1(C(=O)N([C@@H]2C(=O)NCCCC2)Cc2cc(OC3CCCC3)ccc2)cc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1[nH]nc(c1)c1ccccc1)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C28H32N4O3/c33-27-26(15-6-7-16-29-27)32(19-20-9-8-14-23(17-20)35-22-12-4-5-13-22)28(34)25-18-24(30-31-25)21-10-2-1-3-11-21/h1-3,8-11,14,17-18,22,26H,4-7,12-13,15-16,19H2,(H,29,33)(H,30,31)/t26-/m0/s1
• InChIKey: OCCYJJIJVFSHNY-SANMLTNESA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(cyclopentyloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[3-(cyclopentyloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]-5-phenyl-2H-pyrazole-3-carboxamide
• 别名: N-[3-(cyclopentyloxy)benzyl]-N-[(3S)-2-oxo-3-azepanyl]-3-phenyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.358659
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.406965
• LogD (pH = 7.4): 4.402408
• Log P: 4.407042
• 摩尔折射率: 135.4387 cm^3
• 极化性: 53.04428 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 5.36
• LOG S: -5.76
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7