1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 517614
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: C(=O)(C(Cn1nccc1)C)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)C(Cn1cccn1)C
• InChI: InChI=1S/C18H23FN4O/c1-15(14-23-11-2-8-20-23)18(24)22-10-3-9-21(12-13-22)17-6-4-16(19)5-7-17/h2,4-8,11,15H,3,9-10,12-14H2,1H3
• InChIKey: WCQRWBUJFVATHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-methyl-3-(pyrazol-1-yl)propan-1-one
• 别名: 1-(4-fluorophenyl)-4-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2165256
• LogD (pH = 7.4): 2.2400904
• Log P: 2.2403991
• 摩尔折射率: 103.5659 cm^3
• 极化性: 34.594994 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.38
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4