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

• ChemBase编号: 710375
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: N1(C(CN(C(=O)c2n[nH]cc2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1n[nH]cc1)C
• InChI: InChI=1S/C19H23FN4O2/c1-13(2)17-12-23(19(26)16-7-9-21-22-16)10-8-18(25)24(17)11-14-3-5-15(20)6-4-14/h3-7,9,13,17H,8,10-12H2,1-2H3,(H,21,22)
• InChIKey: KWVXTABJLNMJKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.313377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3163898
• LogD (pH = 7.4): 2.3158727
• Log P: 2.3163984
• 摩尔折射率: 96.9192 cm^3
• 极化性: 36.32965 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: 0.76
• LOG S: -2.46
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4