N-[(3,4-difluorophenyl)methyl]-3-(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)propanamide

• ChemBase编号: 381435
• 分子式: C22H23F2N5O2
• 平均质量: 427.4471264
• 单一同位素质量: 427.18198144
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C22H23F2N5O2/c23-18-6-4-16(11-19(18)24)12-26-20(30)7-5-15-3-1-9-28(14-15)22(31)17-13-27-29-10-2-8-25-21(17)29/h2,4,6,8,10-11,13,15H,1,3,5,7,9,12,14H2,(H,26,30)
• InChIKey: XCMJYDGBNVTZSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-3-yl)propanamide
• 别名: N-(3,4-difluorobenzyl)-3-[1-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.956164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1618063
• LogD (pH = 7.4): 2.16181
• Log P: 2.16181
• 摩尔折射率: 121.8907 cm^3
• 极化性: 41.31115 Å^3
• 极化表面积: 79.6 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: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -5.56
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 6