4-benzyl-1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-3-ethyl-1,4-diazepan-5-one

• ChemBase编号: 559648
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccccc2)CC)c(cn(n1)C)Cl
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C19H23ClN4O2/c1-3-15-12-23(19(26)18-16(20)13-22(2)21-18)10-9-17(25)24(15)11-14-7-5-4-6-8-14/h4-8,13,15H,3,9-12H2,1-2H3
• InChIKey: JKFZVLXOMJWELV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-3-ethyl-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-1-(4-chloro-1-methylpyrazole-3-carbonyl)-3-ethyl-1,4-diazepan-5-one
• 别名: 4-benzyl-1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-3-ethyl-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): 2.5364442
• LogD (pH = 7.4): 2.5364444
• Log P: 2.5364444
• 摩尔折射率: 112.252 cm^3
• 极化性: 38.488346 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: 3
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.35
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4