4-acetyl-N-(1,4-dimethyl-3-phenyl-1H-pyrazol-5-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 417958
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(c(c(nn1C)c1ccccc1)C)NC(=O)N1CCN(C(=O)C)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C)Nc1n(C)nc(c1C)c1ccccc1
• InChI: InChI=1S/C19H25N5O2/c1-14-17(16-8-5-4-6-9-16)21-22(3)18(14)20-19(26)24-11-7-10-23(12-13-24)15(2)25/h4-6,8-9H,7,10-13H2,1-3H3,(H,20,26)
• InChIKey: DKYCPSSXGLSZNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.762545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5223233
• LogD (pH = 7.4): 1.5223836
• Log P: 1.5223845
• 摩尔折射率: 112.5399 cm^3
• 极化性: 39.153984 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.14
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2