6-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase编号: 684563
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(C(=O)N2CC(c3cc(ncn3)O)CCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C19H25N5O2/c25-17-9-16(20-12-21-17)14-7-4-8-24(11-14)19(26)15-10-22-23-18(15)13-5-2-1-3-6-13/h9-10,12-14H,1-8,11H2,(H,22,23)(H,20,21,25)
• InChIKey: CGPPVMKSFQMTDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC传统名: 6-[1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• 别名: 6-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.084457
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7445428
• LogD (pH = 7.4): 2.7445657
• Log P: 2.7446563
• 摩尔折射率: 99.6033 cm^3
• 极化性: 37.13216 Å^3
• 极化表面积: 95.0 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: 5
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.38
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 3