2-(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-diazepan-6-yl)acetic acid

• ChemBase编号: 707653
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CC(CC(=O)O)CNCC1
• Canonical SMILES: OC(=O)CC1CNCCN(C1)Cc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C17H21FN4O2/c18-15-2-3-16(22-6-1-4-20-22)14(9-15)12-21-7-5-19-10-13(11-21)8-17(23)24/h1-4,6,9,13,19H,5,7-8,10-12H2,(H,23,24)
• InChIKey: PPRWWHGXEJSGCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-diazepan-6-yl)acetic acid
• IUPAC传统名: (1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-1,4-diazepan-6-yl)acetic acid
• 别名: {1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-1,4-diazepan-6-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.7445772
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6132421
• LogD (pH = 7.4): -1.3322667
• Log P: -1.2433269
• 摩尔折射率: 89.4824 cm^3
• 极化性: 34.638092 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 1.16
• LOG S: -4.68
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5