1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one

• ChemBase编号: 387432
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CCC(=O)N(Cc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC(=O)N(CC1)Cc1ccc2c(c1)cccc2)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C24H28N4O2/c1-17-22(18(2)26-25-17)9-10-23(29)27-12-11-24(30)28(14-13-27)16-19-7-8-20-5-3-4-6-21(20)15-19/h3-8,15H,9-14,16H2,1-2H3,(H,25,26)
• InChIKey: KTMFCJQAQVFOIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2254915
• LogD (pH = 7.4): 2.228875
• Log P: 2.2289183
• 摩尔折射率: 118.5042 cm^3
• 极化性: 46.020714 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -4.17
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5