4-(cyclopropylmethyl)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 569512
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CCC(=O)N(CC2CC2)CC1
• Canonical SMILES: O=C1CCN(CCN1CC1CC1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C19H24N4O/c24-18-8-9-22(10-11-23(18)13-15-6-7-15)14-17-12-20-21-19(17)16-4-2-1-3-5-16/h1-5,12,15H,6-11,13-14H2,(H,20,21)
• InChIKey: HELLYESSPKXKHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.475448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5369817
• LogD (pH = 7.4): 1.232145
• Log P: 2.21636
• 摩尔折射率: 95.4249 cm^3
• 极化性: 37.79368 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: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -1.18
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5