4-[5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-1H-pyrazol-3-yl]phenol

• ChemBase编号: 720835
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C21H19N3O2/c25-18-8-6-17(7-9-18)19-14-20(23-22-19)21(26)24-12-10-16(11-13-24)15-4-2-1-3-5-15/h1-10,14,25H,11-13H2,(H,22,23)
• InChIKey: RNWMQPGNRQFCEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-1H-pyrazol-3-yl]phenol
• IUPAC传统名: 4-[5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-1H-pyrazol-3-yl]phenol
• 别名: 4-{5-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)carbonyl]-1H-pyrazol-3-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.132985
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3850632
• LogD (pH = 7.4): 3.3773208
• Log P: 3.3851843
• 摩尔折射率: 102.7214 cm^3
• 极化性: 39.449795 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 1.88
• LOG S: -2.74
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3