4-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-ethyl-1,4-diazepan-5-one

• ChemBase编号: 464174
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(c([nH]nc1C)C)CN1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H28N4O/c1-4-18-13-23(14-19-15(2)21-22-16(19)3)11-10-20(25)24(18)12-17-8-6-5-7-9-17/h5-9,18H,4,10-14H2,1-3H3,(H,21,22)
• InChIKey: BVVNLXGKFGKJIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0473
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.028000915
• LogD (pH = 7.4): 1.7311825
• Log P: 2.3972092
• 摩尔折射率: 102.0153 cm^3
• 极化性: 38.8322 Å^3
• 极化表面积: 52.23 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: 2.9
• LOG S: -4.16
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5