N-(oxolan-2-ylmethyl)-N-{[4-(pyridin-3-ylmethoxy)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 355950
• 分子式: C25H25N5O3
• 平均质量: 443.4977
• 单一同位素质量: 443.19573969
• SMILES: c1(c2n(nc1)cccn2)C(=O)N(Cc1ccc(OCc2cnccc2)cc1)CC1OCCC1
• Canonical SMILES: O=C(c1cnn2c1nccc2)N(Cc1ccc(cc1)OCc1cccnc1)CC1CCCO1
• InChI: InChI=1S/C25H25N5O3/c31-25(23-15-28-30-12-3-11-27-24(23)30)29(17-22-5-2-13-32-22)16-19-6-8-21(9-7-19)33-18-20-4-1-10-26-14-20/h1,3-4,6-12,14-15,22H,2,5,13,16-18H2
• InChIKey: AYAQNKZECYSYMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-{[4-(pyridin-3-ylmethoxy)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-{[4-(pyridin-3-ylmethoxy)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[4-(3-pyridinylmethoxy)benzyl]-N-(tetrahydro-2-furanylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.383415
• LogD (pH = 7.4): 2.4423373
• Log P: 2.4431567
• 摩尔折射率: 134.4316 cm^3
• 极化性: 47.04925 Å^3
• 极化表面积: 81.85 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: 7
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.55
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 8