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

• ChemBase编号: 418199
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(c(n(nc1)CCC)C)CN1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC(=O)N(C(C1)CC)Cc1ccccc1
• InChI: InChI=1S/C22H32N4O/c1-4-12-26-18(3)20(14-23-26)16-24-13-11-22(27)25(21(5-2)17-24)15-19-9-7-6-8-10-19/h6-10,14,21H,4-5,11-13,15-17H2,1-3H3
• InChIKey: LXSSRRMWTXFNKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-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): 1.0516337
• LogD (pH = 7.4): 2.767228
• Log P: 3.2688456
• 摩尔折射率: 121.9124 cm^3
• 极化性: 42.51906 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.75
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7