4-{5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase编号: 432718
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)N2CC(OCCC2)CN2CCCC2)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C20H26N4O3/c25-16-6-4-15(5-7-16)18-12-19(22-21-18)20(26)24-10-3-11-27-17(14-24)13-23-8-1-2-9-23/h4-7,12,17,25H,1-3,8-11,13-14H2,(H,21,22)
• InChIKey: NYBMVZZRYLJKOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC传统名: 4-{5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-1H-pyrazol-3-yl}phenol
• 别名: 4-(5-{[2-(1-pyrrolidinylmethyl)-1,4-oxazepan-4-yl]carbonyl}-1H-pyrazol-3-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.224091
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4410994
• LogD (pH = 7.4): 0.26994312
• Log P: 1.1295588
• 摩尔折射率: 104.41 cm^3
• 极化性: 40.701374 Å^3
• 极化表面积: 81.69 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: 5
• 质子供体: 2
• Log P: 0.05
• LOG S: -2.67
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 4