benzyl 4-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-1,4-diazepane-1-carboxylate

• ChemBase编号: 509500
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C(=O)(N1CCN(C(=O)CCc2cn(nc2)C)CCC1)OCc1ccccc1
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N1CCCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-22-15-18(14-21-22)8-9-19(25)23-10-5-11-24(13-12-23)20(26)27-16-17-6-3-2-4-7-17/h2-4,6-7,14-15H,5,8-13,16H2,1H3
• InChIKey: DMXZMBUDUVXTHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-1,4-diazepane-1-carboxylate
• IUPAC传统名: benzyl 4-[3-(1-methylpyrazol-4-yl)propanoyl]-1,4-diazepane-1-carboxylate
• 别名: benzyl 4-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-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): 1.6014669
• LogD (pH = 7.4): 1.6015689
• Log P: 1.6015702
• 摩尔折射率: 113.9085 cm^3
• 极化性: 39.297184 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.65
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6