benzyl 4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane-1-carboxylate

• ChemBase编号: 639344
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(nn(c1)CC=C)C)CN1CCN(C(=O)OCc2ccccc2)CCC1
• Canonical SMILES: C=CCn1cc(c(n1)C)CN1CCCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-3-10-25-16-20(18(2)22-25)15-23-11-7-12-24(14-13-23)21(26)27-17-19-8-5-4-6-9-19/h3-6,8-9,16H,1,7,10-15,17H2,2H3
• InChIKey: WQOFTKZJCQGZRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-1,4-diazepane-1-carboxylate
• IUPAC传统名: benzyl 4-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-1,4-diazepane-1-carboxylate
• 别名: benzyl 4-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-1,4-diazepane-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.87337255
• LogD (pH = 7.4): 2.4239357
• Log P: 2.6828606
• 摩尔折射率: 118.6812 cm^3
• 极化性: 41.19714 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 3.99
• LOG S: -4.29
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7