1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 841476
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N2CCC(=O)N(Cc3c(C)cccc3)CC2)ccc1
• Canonical SMILES: Cc1cc(n(n1)c1cccc(c1)C(=O)N1CCC(=O)N(CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C25H28N4O2/c1-18-7-4-5-8-22(18)17-28-14-13-27(12-11-24(28)30)25(31)21-9-6-10-23(16-21)29-20(3)15-19(2)26-29/h4-10,15-16H,11-14,17H2,1-3H3
• InChIKey: PDEYBLRAKGNJIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-(2-methylbenzyl)-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): 3.1084495
• LogD (pH = 7.4): 3.1097467
• Log P: 3.1097634
• 摩尔折射率: 123.1171 cm^3
• 极化性: 46.649265 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 3.81
• LOG S: -4.63
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4