N-(2-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxy}propyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 419414
• 分子式: C28H31N5O2
• 平均质量: 469.57804
• 单一同位素质量: 469.24777526
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCC(Oc1ccc(CN2CCC(CC2)c2ccccc2)cc1)C
• Canonical SMILES: CC(Oc1ccc(cc1)CN1CCC(CC1)c1ccccc1)CNC(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C28H31N5O2/c1-21(19-30-28(34)26-18-27-29-14-5-15-33(27)31-26)35-25-10-8-22(9-11-25)20-32-16-12-24(13-17-32)23-6-3-2-4-7-23/h2-11,14-15,18,21,24H,12-13,16-17,19-20H2,1H3,(H,30,34)
• InChIKey: FBCKYNIJDFTBAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxy}propyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-(2-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxy}propyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-(2-{4-[(4-phenyl-1-piperidinyl)methyl]phenoxy}propyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.887749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1908205
• LogD (pH = 7.4): 2.789176
• Log P: 4.3863497
• 摩尔折射率: 147.676 cm^3
• 极化性: 52.387405 Å^3
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.44
• LOG S: -6.43
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 8