2-methyl-1-(3-{3-[3-(piperidine-1-carbonyl)pyridin-2-yl]phenyl}-1H-pyrazol-1-yl)propan-2-ol

• ChemBase编号: 375632
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(C(=O)N2CCCCC2)c(c2cc(c3nn(cc3)CC(O)(C)C)ccc2)nccc1
• Canonical SMILES: O=C(c1cccnc1c1cccc(c1)c1ccn(n1)CC(O)(C)C)N1CCCCC1
• InChI: InChI=1S/C24H28N4O2/c1-24(2,30)17-28-15-11-21(26-28)18-8-6-9-19(16-18)22-20(10-7-12-25-22)23(29)27-13-4-3-5-14-27/h6-12,15-16,30H,3-5,13-14,17H2,1-2H3
• InChIKey: LAQKHRYWYZAYHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(3-{3-[3-(piperidine-1-carbonyl)pyridin-2-yl]phenyl}-1H-pyrazol-1-yl)propan-2-ol
• IUPAC传统名: 2-methyl-1-(3-{3-[3-(piperidine-1-carbonyl)pyridin-2-yl]phenyl}pyrazol-1-yl)propan-2-ol
• 别名: 2-methyl-1-(3-{3-[3-(1-piperidinylcarbonyl)-2-pyridinyl]phenyl}-1H-pyrazol-1-yl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.874335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4022377
• LogD (pH = 7.4): 3.4049582
• Log P: 3.404993
• 摩尔折射率: 128.696 cm^3
• 极化性: 47.392906 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.73
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5