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

• ChemBase编号: 403125
• 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)n(ncc1Cl)C
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1c(Cl)cnn1C
• InChI: InChI=1S/C19H23ClN4O2/c1-3-15-13-23(19(26)18-16(20)11-21-22(18)2)10-9-17(25)24(15)12-14-7-5-4-6-8-14/h4-8,11,15H,3,9-10,12-13H2,1-2H3
• InChIKey: SVJLBWORMLYAOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-3-ethyl-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-1-(4-chloro-2-methylpyrazole-3-carbonyl)-3-ethyl-1,4-diazepan-5-one
• 别名: 4-benzyl-1-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-ethyl-1,4-diazepan-5-one

理论计算性质

Provided by Chembridge

• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.35

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.070593
• LogD (pH = 7.4): 2.0705953
• Log P: 2.0705953
• 摩尔折射率: 112.5015 cm^3
• 极化性: 38.48831 Å^3
• 极化表面积: 58.44 Å^2