N-cyclopropyl-N-({4-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 525812
• 分子式: C25H23FN4O2
• 平均质量: 430.4741232
• 单一同位素质量: 430.18050422
• SMILES: c1(c2n(nc1)cccn2)C(=O)N(C1CC1)Cc1ccc(cc1)OCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCOc1ccc(cc1)CN(C(=O)c1cnn2c1nccc2)C1CC1
• InChI: InChI=1S/C25H23FN4O2/c26-20-6-2-18(3-7-20)12-15-32-22-10-4-19(5-11-22)17-29(21-8-9-21)25(31)23-16-28-30-14-1-13-27-24(23)30/h1-7,10-11,13-14,16,21H,8-9,12,15,17H2
• InChIKey: GKRAUYSKVHCCPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({4-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-({4-[2-(4-fluorophenyl)ethoxy]phenyl}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-cyclopropyl-N-{4-[2-(4-fluorophenyl)ethoxy]benzyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1391644
• LogD (pH = 7.4): 4.139168
• Log P: 4.139168
• 摩尔折射率: 130.5164 cm^3
• 极化性: 44.997337 Å^3
• 极化表面积: 59.73 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: 5
• 质子供体: 0
• Log P: 4.29
• LOG S: -6.08
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 8