5-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 712474
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: c1(C(=O)N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)cc(=O)[nH][nH]1
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)c1[nH][nH]c(=O)c1)C
• InChI: InChI=1S/C19H25FN4O2/c1-13(2)17-12-24(19(26)16-10-18(25)22-21-16)9-3-8-23(17)11-14-4-6-15(20)7-5-14/h4-7,10,13,17H,3,8-9,11-12H2,1-2H3,(H2,21,22,25)
• InChIKey: NWZPJMYHGBKNIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepane-1-carbonyl}-1,2-dihydropyrazol-3-one
• 别名: 5-{[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 4.9443445
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18031049
• LogD (pH = 7.4): 0.0025186685
• Log P: -0.043434218
• 摩尔折射率: 109.7214 cm^3
• 极化性: 37.3306 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.45
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 4