N-(furan-2-ylmethyl)-1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-4-carboxamide

• ChemBase编号: 399345
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n12c(cc(nc1ccn2)C)N1CCC(C(=O)NCc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1cc(C)nc2n1ncc2)NCc1ccco1
• InChI: InChI=1S/C18H21N5O2/c1-13-11-17(23-16(21-13)4-7-20-23)22-8-5-14(6-9-22)18(24)19-12-15-3-2-10-25-15/h2-4,7,10-11,14H,5-6,8-9,12H2,1H3,(H,19,24)
• InChIKey: ZUULRDNNUUDDMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-4-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-4-carboxamide
• 别名: N-(2-furylmethyl)-1-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.409967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2561924
• LogD (pH = 7.4): 1.2562405
• Log P: 1.2562416
• 摩尔折射率: 104.1513 cm^3
• 极化性: 35.13928 Å^3
• 极化表面积: 75.67 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: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.52
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 4