N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,5,7-trimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 327597
• 分子式: C22H26FN5O
• 平均质量: 395.4731432
• 单一同位素质量: 395.2121387
• SMILES: c1(nn2c(c1)nc(cc2C)C)C(=O)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C22H26FN5O/c1-15-11-16(2)28-21(24-15)12-20(25-28)22(29)26(3)18-8-6-10-27(14-18)13-17-7-4-5-9-19(17)23/h4-5,7,9,11-12,18H,6,8,10,13-14H2,1-3H3
• InChIKey: OYIFOVOKWLWPEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,5,7-trimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,5,7-trimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N,5,7-trimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3848165
• LogD (pH = 7.4): 2.832504
• Log P: 3.019131
• 摩尔折射率: 122.0739 cm^3
• 极化性: 41.70134 Å^3
• 极化表面积: 53.74 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: 5
• 质子供体: 0
• Log P: 3.73
• LOG S: -4.28
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4