1-[(4-fluorophenyl)methyl]-4-(3-propyl-1H-pyrazole-4-carbonyl)-1,4-diazepane

• ChemBase编号: 644784
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(C(=O)N2CCN(Cc3ccc(F)cc3)CCC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H25FN4O/c1-2-4-18-17(13-21-22-18)19(25)24-10-3-9-23(11-12-24)14-15-5-7-16(20)8-6-15/h5-8,13H,2-4,9-12,14H2,1H3,(H,21,22)
• InChIKey: DVKILFRNODMKQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-(3-propyl-1H-pyrazole-4-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-4-(3-propyl-1H-pyrazole-4-carbonyl)-1,4-diazepane
• 别名: 1-(4-fluorobenzyl)-4-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 11.466289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9899907
• LogD (pH = 7.4): 2.438846
• Log P: 2.6261513
• 摩尔折射率: 98.1811 cm^3
• 极化性: 36.521248 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: 2.3
• LOG S: -3.68
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5