1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one

• ChemBase编号: 633561
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC(=O)N(Cc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: O=C1CCN(CCN1Cc1ccc2c(c1)cccc2)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C22H24N4O2/c1-16-13-20(24(2)23-16)22(28)25-10-9-21(27)26(12-11-25)15-17-7-8-18-5-3-4-6-19(18)14-17/h3-8,13-14H,9-12,15H2,1-2H3
• InChIKey: ALDJGDJYQGDDGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(2,5-dimethylpyrazole-3-carbonyl)-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-(2-naphthylmethyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6481799
• LogD (pH = 7.4): 1.6482986
• Log P: 1.6483
• 摩尔折射率: 119.7956 cm^3
• 极化性: 42.120472 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.7
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3