1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 726789
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccccc1C)CCCc1cn[nH]c1
• InChI: InChI=1S/C19H26N4O/c1-16-6-2-3-8-18(16)22-10-5-11-23(13-12-22)19(24)9-4-7-17-14-20-21-15-17/h2-3,6,8,14-15H,4-5,7,9-13H2,1H3,(H,20,21)
• InChIKey: UPSYFZTULPZSFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 1-(2-methylphenyl)-4-[4-(1H-pyrazol-4-yl)butanoyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6292696
• LogD (pH = 7.4): 2.7544913
• Log P: 2.7563457
• 摩尔折射率: 98.3258 cm^3
• 极化性: 36.687412 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: 2
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.77
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5