4-benzyl-3-ethyl-1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 403971
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(nn(c1)CCO)C)CN1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: OCCn1nc(c(c1)CN1CCC(=O)N(C(C1)CC)Cc1ccccc1)C
• InChI: InChI=1S/C21H30N4O2/c1-3-20-16-23(14-19-15-24(11-12-26)22-17(19)2)10-9-21(27)25(20)13-18-7-5-4-6-8-18/h4-8,15,20,26H,3,9-14,16H2,1-2H3
• InChIKey: NRBGNJWTDZRCMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-{[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl}-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5537771
• LogD (pH = 7.4): 1.152715
• Log P: 1.631222
• 摩尔折射率: 118.3739 cm^3
• 极化性: 41.287136 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.32
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 7