3-(hydroxymethyl)-1-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]piperidin-3-ol

• ChemBase编号: 498412
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1cc(nn1C)c1c(C)nn(c1C)C
• InChI: InChI=1S/C17H25N5O3/c1-11-15(12(2)20(3)18-11)13-8-14(21(4)19-13)16(24)22-7-5-6-17(25,9-22)10-23/h8,23,25H,5-7,9-10H2,1-4H3
• InChIKey: WIXBORSVSXJFGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]piperidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-[2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carbonyl]piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-[(1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazol-5-yl)carbonyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.559229
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5809304
• LogD (pH = 7.4): -0.5799174
• Log P: -0.57990414
• 摩尔折射率: 116.8049 cm^3
• 极化性: 36.37468 Å^3
• 极化表面积: 96.41 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: -2.05
• LOG S: -1.29
• 极化表面积: 96.41 Å^2
• 可自由旋转的化学键: 3