2-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-6-hydroxy-1,4-diazepan-1-yl)acetamide

• ChemBase编号: 697147
• 分子式: C17H22FN5O2
• 平均质量: 347.3872832
• 单一同位素质量: 347.17575319
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(CN(CC(=O)N)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)CC(=O)N)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C17H22FN5O2/c18-14-3-1-12(2-4-14)17-13(7-20-21-17)8-22-5-6-23(11-16(19)25)10-15(24)9-22/h1-4,7,15,24H,5-6,8-11H2,(H2,19,25)(H,20,21)
• InChIKey: ZKRPJHYNRKBYKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-6-hydroxy-1,4-diazepan-1-yl)acetamide
• IUPAC传统名: 2-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-6-hydroxy-1,4-diazepan-1-yl)acetamide
• 别名: 2-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-6-hydroxy-1,4-diazepan-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.20045
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.187789
• LogD (pH = 7.4): -0.41807717
• Log P: 0.28242952
• 摩尔折射率: 93.1881 cm^3
• 极化性: 36.62449 Å^3
• 极化表面积: 98.48 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: 5
• 质子供体: 3
• Log P: -0.16
• LOG S: -2.91
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 5