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

• ChemBase编号: 537832
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1(nccc1)Cc1c(CN2CC(CC(=O)O)CNCC2)cccc1
• Canonical SMILES: OC(=O)CC1CNCCN(C1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C18H24N4O2/c23-18(24)10-15-11-19-7-9-21(12-15)13-16-4-1-2-5-17(16)14-22-8-3-6-20-22/h1-6,8,15,19H,7,9-14H2,(H,23,24)
• InChIKey: SBFRQYBBHUOHLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9562635
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2263217
• LogD (pH = 7.4): -1.6318038
• Log P: -1.3646481
• 摩尔折射率: 104.4203 cm^3
• 极化性: 36.053078 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -4.47
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6