6-[1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase编号: 468339
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C18H23N5O2/c1-22-15-7-3-2-6-13(15)17(21-22)18(25)23-8-4-5-12(10-23)14-9-16(24)20-11-19-14/h9,11-12H,2-8,10H2,1H3,(H,19,20,24)
• InChIKey: CZWMOZLFLJEZCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC传统名: 6-[1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• 别名: 6-{1-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]piperidin-3-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.721424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2256525
• LogD (pH = 7.4): 2.2256377
• Log P: 2.2256582
• 摩尔折射率: 106.1673 cm^3
• 极化性: 35.14898 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.91
• LOG S: -2.22
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 2