5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(3S)-2-oxoazepan-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 466272
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1(nc(cc1C)C)Cc1cc(n[nH]1)C(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1n[nH]c(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C16H22N6O2/c1-10-7-11(2)22(21-10)9-12-8-14(20-19-12)16(24)18-13-5-3-4-6-17-15(13)23/h7-8,13H,3-6,9H2,1-2H3,(H,17,23)(H,18,24)(H,19,20)/t13-/m0/s1
• InChIKey: HMGMUPJYKINCGI-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.193288
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.09435648
• LogD (pH = 7.4): 0.03476094
• Log P: 0.09790146
• 摩尔折射率: 101.174 cm^3
• 极化性: 33.261433 Å^3
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.47
• LOG S: -3.72
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 4