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

• ChemBase编号: 636704
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(CC(=O)O)CNCC1
• Canonical SMILES: OC(=O)CC1CNCCN(C1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C17H21FN4O2/c18-15-3-1-13(2-4-15)17-14(9-20-21-17)11-22-6-5-19-8-12(10-22)7-16(23)24/h1-4,9,12,19H,5-8,10-11H2,(H,20,21)(H,23,24)
• InChIKey: ZYKVIXDTJQHYDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8135116
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7137723
• LogD (pH = 7.4): -1.2089511
• Log P: -1.015503
• 摩尔折射率: 89.5723 cm^3
• 极化性: 35.30136 Å^3
• 极化表面积: 81.25 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: 1.15
• LOG S: -4.68
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 5