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

• ChemBase编号: 563496
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(C(=O)N([C@@H]2C(=O)NCCCC2)Cc2cc(OC3CCCC3)ccc2)n(nc(c1)C)C
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)c1cc(nn1C)C)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C24H32N4O3/c1-17-14-22(27(2)26-17)24(30)28(21-12-5-6-13-25-23(21)29)16-18-8-7-11-20(15-18)31-19-9-3-4-10-19/h7-8,11,14-15,19,21H,3-6,9-10,12-13,16H2,1-2H3,(H,25,29)/t21-/m0/s1
• InChIKey: GSWSPWNDAVFNBZ-NRFANRHFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.747915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6288955
• LogD (pH = 7.4): 2.629011
• Log P: 2.6290126
• 摩尔折射率: 130.482 cm^3
• 极化性: 45.626713 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: 3.37
• LOG S: -5.37
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6