4-{5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase编号: 850340
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H20N6O2/c26-15-5-3-14(4-6-15)16-13-17(23-22-16)18(27)24-9-2-10-25(12-11-24)19-20-7-1-8-21-19/h1,3-8,13,26H,2,9-12H2,(H,22,23)
• InChIKey: KPTFXVNLKVJPBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC传统名: 4-{5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-1H-pyrazol-3-yl}phenol
• 别名: 4-(5-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]carbonyl}-1H-pyrazol-3-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.134864
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7761052
• LogD (pH = 7.4): 1.7705512
• Log P: 1.7784089
• 摩尔折射率: 103.2641 cm^3
• 极化性: 38.951115 Å^3
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.49
• LOG S: -1.7
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 3