N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 453878
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)N2CCN(C(=O)COC)CCC2)cc1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C20H27N5O3/c1-15-13-16(2)25(22-15)18-7-5-17(6-8-18)21-20(27)24-10-4-9-23(11-12-24)19(26)14-28-3/h5-8,13H,4,9-12,14H2,1-3H3,(H,21,27)
• InChIKey: CCHGSHQOXHDAHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-4-(methoxyacetyl)-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.619296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70005053
• LogD (pH = 7.4): 0.7013483
• Log P: 0.7013649
• 摩尔折射率: 109.1341 cm^3
• 极化性: 41.018738 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.08
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4