4-{5-[3-(pyrrolidin-1-yl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase编号: 349730
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)N2CC(N3CCCC3)CCC2)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C19H24N4O2/c24-16-7-5-14(6-8-16)17-12-18(21-20-17)19(25)23-11-3-4-15(13-23)22-9-1-2-10-22/h5-8,12,15,24H,1-4,9-11,13H2,(H,20,21)
• InChIKey: OLTNCMLHQYYTBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[3-(pyrrolidin-1-yl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC传统名: 4-{5-[3-(pyrrolidin-1-yl)piperidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• 别名: 4-(5-{[3-(1-pyrrolidinyl)-1-piperidinyl]carbonyl}-1H-pyrazol-3-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.26796
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0117459
• LogD (pH = 7.4): 0.63237137
• Log P: 1.6168766
• 摩尔折射率: 98.0111 cm^3
• 极化性: 38.16901 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: 0.39
• LOG S: -1.44
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3