3-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}phenol

• ChemBase编号: 625238
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCC(c2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C19H25N3O2/c1-13(2)17-12-18(21(3)20-17)19(24)22-9-7-14(8-10-22)15-5-4-6-16(23)11-15/h4-6,11-14,23H,7-10H2,1-3H3
• InChIKey: XLHOQXIIMMUKDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}phenol
• IUPAC传统名: 3-[1-(5-isopropyl-2-methylpyrazole-3-carbonyl)piperidin-4-yl]phenol
• 别名: 3-{1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}phenol

理论计算性质

JChem

• Acid pKa: 9.454668
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9614937
• LogD (pH = 7.4): 2.9578245
• Log P: 2.9616156
• 摩尔折射率: 106.2701 cm^3
• 极化性: 35.857338 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 1.33
• LOG S: -2.14
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3