1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-N-(3-hydroxypropyl)piperidine-3-carboxamide

• ChemBase编号: 371265
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n12c(N3CC(C(=O)NCCCO)CCC3)cc(nc1ccn2)CC
• Canonical SMILES: OCCCNC(=O)C1CCCN(C1)c1cc(CC)nc2n1ncc2
• InChI: InChI=1S/C17H25N5O2/c1-2-14-11-16(22-15(20-14)6-8-19-22)21-9-3-5-13(12-21)17(24)18-7-4-10-23/h6,8,11,13,23H,2-5,7,9-10,12H2,1H3,(H,18,24)
• InChIKey: GEBAOQVYAKHBHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-N-(3-hydroxypropyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-N-(3-hydroxypropyl)piperidine-3-carboxamide
• 别名: 1-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(3-hydroxypropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.3040495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.697776
• LogD (pH = 7.4): 0.6978222
• Log P: 0.6978228
• 摩尔折射率: 102.7784 cm^3
• 极化性: 34.824806 Å^3
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.21
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 6