4-[(3-fluorophenyl)methyl]-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,4-diazepan-5-one

• ChemBase编号: 857901
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)N1CCC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CCC1=O)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C19H23FN4O2/c1-13(2)16-11-17(22-21-16)19(26)23-7-6-18(25)24(9-8-23)12-14-4-3-5-15(20)10-14/h3-5,10-11,13H,6-9,12H2,1-2H3,(H,21,22)
• InChIKey: YWVHGOCOHLVQRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.72125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9212451
• LogD (pH = 7.4): 1.919353
• Log P: 1.9213713
• 摩尔折射率: 97.5472 cm^3
• 极化性: 36.249325 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 2.42
• LOG S: -3.88
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3