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

• ChemBase编号: 599019
• 分子式: C22H26FN5O
• 平均质量: 395.4731432
• 单一同位素质量: 395.2121387
• SMILES: c1(nn2c(c1)nccc2)C(=O)N(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1nn2c(c1)nccc2)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C22H26FN5O/c1-26(22(29)20-14-21-24-10-5-12-28(21)25-20)15-17-6-4-11-27(16-17)13-9-18-7-2-3-8-19(18)23/h2-3,5,7-8,10,12,14,17H,4,6,9,11,13,15-16H2,1H3
• InChIKey: ASNRZSHPWMSIIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methylpyrazolo[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): 0.098697916
• LogD (pH = 7.4): 1.8387325
• Log P: 3.0216153
• 摩尔折射率: 122.0277 cm^3
• 极化性: 41.78361 Å^3
• 极化表面积: 53.74 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: 0
• Log P: 2.38
• LOG S: -3.64
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 6