4-{5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase编号: 744950
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)N2CC(N3C(C)CCCC3)C2)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C19H24N4O2/c1-13-4-2-3-9-23(13)15-11-22(12-15)19(25)18-10-17(20-21-18)14-5-7-16(24)8-6-14/h5-8,10,13,15,24H,2-4,9,11-12H2,1H3,(H,20,21)
• InChIKey: JUUSTXGDGPVRJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC传统名: 4-{5-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• 别名: 4-(5-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]carbonyl}-1H-pyrazol-3-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.146892
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17700164
• LogD (pH = 7.4): 1.886173
• Log P: 2.17727
• 摩尔折射率: 97.5209 cm^3
• 极化性: 38.169006 Å^3
• 极化表面积: 72.46 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: 4
• 质子供体: 2
• Log P: 0.8
• LOG S: -1.79
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3