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

• ChemBase编号: 638528
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CCC(=O)N(Cc3c(C)cccc3)CC2)cc1
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)C(=O)N1CCC(=O)N(CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C25H28N4O2/c1-18-6-4-5-7-22(18)17-28-15-14-27(13-12-24(28)30)25(31)21-8-10-23(11-9-21)29-20(3)16-19(2)26-29/h4-11,16H,12-15,17H2,1-3H3
• InChIKey: ADQBSNQCBFZOOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-[4-(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): 3.1084487
• LogD (pH = 7.4): 3.1097467
• Log P: 3.1097634
• 摩尔折射率: 123.1171 cm^3
• 极化性: 46.648823 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: -4.58
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4