1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(4-fluorophenyl)-1,4-diazepane

• ChemBase编号: 468348
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H21FN4O/c19-13-5-7-14(8-6-13)22-9-2-10-23(12-11-22)18(24)17-15-3-1-4-16(15)20-21-17/h5-8H,1-4,9-12H2,(H,20,21)
• InChIKey: UQBRNHHDHMRJFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(4-fluorophenyl)-1,4-diazepane
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(4-fluorophenyl)-1,4-diazepane
• 别名: 3-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]carbonyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.942165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6502628
• LogD (pH = 7.4): 2.6736467
• Log P: 2.6739533
• 摩尔折射率: 92.7883 cm^3
• 极化性: 33.52216 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.62
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2