3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 534871
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H25FN4O/c1-14-18(15(2)22-21-14)8-9-19(25)24-11-3-10-23(12-13-24)17-6-4-16(20)5-7-17/h4-7H,3,8-13H2,1-2H3,(H,21,22)
• InChIKey: DIONTZVQFDRTHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-(4-fluorophenyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2448223
• LogD (pH = 7.4): 2.2716389
• Log P: 2.2719893
• 摩尔折射率: 98.6412 cm^3
• 极化性: 36.27444 Å^3
• 极化表面积: 52.23 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: 2
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.03
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4