6-[1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase编号: 830304
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCCC(C1)c1ncnc(c1)O)C
• InChI: InChI=1S/C17H23N5O2/c1-3-5-13-8-15(21(2)20-13)17(24)22-7-4-6-12(10-22)14-9-16(23)19-11-18-14/h8-9,11-12H,3-7,10H2,1-2H3,(H,18,19,23)
• InChIKey: NCBAAIIXPKHXCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC传统名: 6-[1-(2-methyl-5-propylpyrazole-3-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• 别名: 6-{1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-4-pyrimidinol

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): 1.8198438
• LogD (pH = 7.4): 1.8199141
• Log P: 1.8199358
• 摩尔折射率: 102.7225 cm^3
• 极化性: 34.10511 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.07
• LOG S: -2.0
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4