N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-1,3-dimethyl-N-[(3S)-2-oxoazepan-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 596037
• 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)Cc2ccc(OC3Cc4c(C3)cccc4)cc2)n(nc(c1)C)C
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1cc(nn1C)C)Cc1ccc(cc1)OC1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H32N4O3/c1-19-15-26(31(2)30-19)28(34)32(25-9-5-6-14-29-27(25)33)18-20-10-12-23(13-11-20)35-24-16-21-7-3-4-8-22(21)17-24/h3-4,7-8,10-13,15,24-25H,5-6,9,14,16-18H2,1-2H3,(H,29,33)/t25-/m0/s1
• InChIKey: ZQKNBUOUUBIXIG-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-1,3-dimethyl-N-[(3S)-2-oxoazepan-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-2,5-dimethyl-N-[(3S)-2-oxoazepan-3-yl]pyrazole-3-carboxamide
• 别名: N-[4-(2,3-dihydro-1H-inden-2-yloxy)benzyl]-1,3-dimethyl-N-[(3S)-2-oxo-3-azepanyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.757893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3869834
• LogD (pH = 7.4): 3.3870988
• Log P: 3.3871005
• 摩尔折射率: 146.4162 cm^3
• 极化性: 51.370895 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.88
• LOG S: -6.42
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6